{"id":117,"date":"2023-02-28T22:34:24","date_gmt":"2023-02-28T20:34:24","guid":{"rendered":"https:\/\/webs.uab.cat\/dmrqb\/?page_id=117"},"modified":"2026-10-13T11:28:24","modified_gmt":"2026-10-13T09:28:24","slug":"angels-gonzalez-lafont","status":"publish","type":"page","link":"https:\/\/webs.uab.cat\/molbiomed\/angels-gonzalez-lafont\/","title":{"rendered":"\u00c0ngels Gonz\u00e1lez Lafont"},"content":{"rendered":"\n<div class=\"wp-block-group alignwide has-text-color has-background\" style=\"border-radius:24px;color:#0b3d2a;background-color:#f3f7f5;padding-top:3em;padding-right:3em;padding-bottom:3em;padding-left:3em\"><div class=\"wp-block-group__inner-container is-layout-flow wp-block-group-is-layout-flow\">\n<div class=\"wp-block-columns alignwide are-vertically-aligned-top is-layout-flex wp-container-core-columns-is-layout-97bd1721 wp-block-columns-is-layout-flex\">\n<div class=\"wp-block-column is-vertically-aligned-top is-layout-flow wp-block-column-is-layout-flow\" style=\"flex-basis:30%\">\n<figure class=\"wp-block-image size-full is-resized has-custom-border is-style-rounded\" style=\"margin-top:0;margin-bottom:0\"><img loading=\"lazy\" decoding=\"async\" width=\"450\" height=\"450\" src=\"https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2023\/02\/nofoto.jpg\" alt=\"\" class=\"has-border-color wp-image-77\" style=\"border-color:#ffffff;border-style:solid;border-width:6px;aspect-ratio:1;object-fit:cover;width:260px;height:260px\" srcset=\"https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2023\/02\/nofoto.jpg 450w, https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2023\/02\/nofoto-300x300.jpg 300w, https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2023\/02\/nofoto-150x150.jpg 150w\" sizes=\"auto, (max-width: 450px) 100vw, 450px\" \/><\/figure>\n<\/div>\n\n\n\n<div class=\"wp-block-column is-vertically-aligned-top is-layout-flow wp-block-column-is-layout-flow\" style=\"flex-basis:70%\">\n<div class=\"wp-block-group is-layout-flex wp-container-core-group-is-layout-c16978da wp-block-group-is-layout-flex\" style=\"margin-top:0;margin-right:0;margin-bottom:1.25em;margin-left:0\">\n<p class=\"has-text-color has-background wp-block-paragraph\" style=\"border-radius:999px;color:#00672c;background-color:#dff0e6;margin-top:0;margin-bottom:0;padding-top:0.45em;padding-right:1em;padding-bottom:0.45em;padding-left:1em;font-size:13px;font-weight:700;letter-spacing:1px;line-height:1.2;text-transform:uppercase\">Catedr\u00e0tica \u00b7 Investigadora principal<\/p>\n\n\n\n<p class=\"wp-block-paragraph\" style=\"margin-top:0;margin-bottom:0\"><a href=\"https:\/\/orcid.org\/0000-0003-0729-2483\" target=\"_blank\" rel=\"noreferrer noopener\"><img decoding=\"async\" src=\"https:\/\/upload.wikimedia.org\/wikipedia\/commons\/thumb\/0\/06\/ORCID_iD.svg\/120px-ORCID_iD.svg.png\" alt=\"ORCID\" style=\"width:34px;height:34px;object-fit:contain;vertical-align:middle\"><\/a>&nbsp;&nbsp;&nbsp;&nbsp;<a href=\"https:\/\/www.researchgate.net\/profile\/Angels-Gonzalez Lafont\" target=\"_blank\" rel=\"noreferrer noopener\"><img decoding=\"async\" src=\"https:\/\/upload.wikimedia.org\/wikipedia\/commons\/thumb\/5\/5e\/ResearchGate_icon_SVG.svg\/120px-ResearchGate_icon_SVG.svg.png\" alt=\"ResearchGate\" style=\"width:34px;height:34px;object-fit:contain;vertical-align:middle\"><\/a><\/p>\n<\/div>\n\n\n\n<p class=\"has-text-color has-link-color wp-elements-1 wp-block-paragraph\" style=\"color:#24302a;margin-top:0;margin-bottom:1em;font-size:17px;line-height:1.7\"><strong>\u00c0ngels Gonz\u00e1lez Lafont<\/strong> va ser doctora en Ci\u00e8ncies Qu\u00edmiques per la Universitat Aut\u00f2noma de Barcelona (UAB) l&#8217;any 1989 i professora d&#8217;universitari a la UAB l&#8217;any 1992. Catedr\u00e0tica de Qu\u00edmica F\u00edsica a la UAB des de 2011. Directora de 20 Tesis Doctorals (+1 en curs), inclosa una  amb Doctorat Industrial en col\u00b7laboraci\u00f3 amb una empresa biotecnol\u00f2gica. Publicaci\u00f3 de 169 articles cient\u00edfics (+4 en l&#8217;\u00e0mbit de la doc\u00e8ncia). <\/p>\n\n\n\n<p class=\"has-text-color has-link-color wp-elements-2 wp-block-paragraph\" style=\"color:#24302a;margin-top:0;margin-bottom:1em;font-size:17px;line-height:1.7\">La meva traject\u00f2ria cient\u00edfica va comen\u00e7ar en el camp de la Qu\u00edmica Atmosf\u00e8rica. Vaig utilitzar la teoria de l&#8217;estat de transici\u00f3 variacional (VTST), incloses les correccions de t\u00fanel, per calcular les constants de velocitat dels processos qu\u00edmics significatius de degradaci\u00f3 atmosf\u00e8rica iniciats pel radical OH. L&#8217;any 2003, la meva recerca va evolucionar cap a les simulacions biomoleculars de cat\u00e0lisi enzim\u00e0tica. Vaig comen\u00e7ar a utilitzar simulacions cl\u00e0ssiques de Din\u00e0mica Molecular utilitzant un model complet de les biomol\u00e8cules amb milers d&#8217;\u00e0toms i mol\u00e8cules d&#8217;aigua  per fer c\u00e0lculs QM\/MM per estudiar les superf\u00edcies d&#8217;energia potencial de diferents mecanismes catal\u00edtics que m&#8217;han perm\u00e8s tenir un coneixement extens del comportament i la reactivitat de les ciclooxigenases i les lipoxigenases.  <\/p>\n\n\n\n<p class=\"has-text-color has-link-color wp-elements-3 wp-block-paragraph\" style=\"color:#24302a;margin-top:0;margin-bottom:1em;font-size:17px;line-height:1.7\"> Els meus esfor\u00e7os se centren ara en l&#8217;\u00fas de tots els meus coneixements te\u00f2rics de les lipoxigenases (ALOX5, ALOX15 i ALOX12) i COX-2 juntament amb la meva experi\u00e8ncia en metodologies computacionals per modelar sistemes biomoleculars per desenvolupar enfocaments innovadors de Biomedicina Molecular per bloquejar la pro-acci\u00f3 inflamat\u00f2ria d&#8217;aquests enzims i activar la seva funci\u00f3 per resoldre els processos inflamatoris que s\u00f3n la causa subjacent de la majoria de c\u00e0ncers. El disseny racional de nous inhibidors de COX-2 i ALOX5 (la majoria de f\u00e0rmacs fotocanviables), el disseny biocatal\u00edtic de s\u00edntesi de MaR1 i en el disseny d&#8217;agonistes \u00e9s el centre de la recerca que faig actualment.<\/p>\n<\/div>\n<\/div>\n<\/div><\/div>\n\n\n\n<h2 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#0b3d2a;margin-top:2.5em\">\u00daltimes publicacions<\/h2>\n\n\n\n<div class=\"wp-block-columns alignwide is-layout-flex wp-container-core-columns-is-layout-2823222d wp-block-columns-is-layout-flex\" style=\"margin-top:1.25em\">\n<div class=\"wp-block-column has-border-color has-background is-layout-flow wp-block-column-is-layout-flow\" style=\"border-color:#dfe8e3;border-style:solid;border-width:1px;border-radius:16px;background-color:#ffffff;padding-top:1.25em;padding-right:1.25em;padding-bottom:1.5em;padding-left:1.25em\">\n<div class=\"wp-block-group has-background\" style=\"border-radius:10px;background-color:#ffffff;margin-top:0;margin-bottom:1.25em;padding-top:0.5em;padding-right:0.5em;padding-bottom:0.5em;padding-left:0.5em\"><div class=\"wp-block-group__inner-container is-layout-flow wp-block-group-is-layout-flow\">\n<figure class=\"wp-block-image size-large has-custom-border\" style=\"margin-top:0;margin-bottom:0\"><img loading=\"lazy\" decoding=\"async\" width=\"991\" height=\"654\" src=\"https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/07\/protein-science-omega.jpg\" alt=\"\" class=\"wp-image-3033\" style=\"border-radius:8px;aspect-ratio:4\/3;object-fit:contain\" srcset=\"https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/07\/protein-science-omega.jpg 991w, https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/07\/protein-science-omega-300x198.jpg 300w, https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/07\/protein-science-omega-768x507.jpg 768w\" sizes=\"auto, (max-width: 991px) 100vw, 991px\" \/><\/figure>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-columns is-not-stacked-on-mobile is-layout-flex wp-container-core-columns-is-layout-ec0afef1 wp-block-columns-is-layout-flex\" style=\"margin-top:0;margin-bottom:0.6em\">\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\" style=\"flex-basis:200px\">\n<figure class=\"wp-block-image size-full\" style=\"margin-top:0;margin-bottom:0\"><img loading=\"lazy\" decoding=\"async\" width=\"1136\" height=\"219\" src=\"https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/04\/protein-science.png\" alt=\"\" class=\"wp-image-3005\" srcset=\"https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/04\/protein-science.png 1136w, https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/04\/protein-science-300x58.png 300w, https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/04\/protein-science-1024x197.png 1024w, https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/04\/protein-science-768x148.png 768w\" sizes=\"auto, (max-width: 1136px) 100vw, 1136px\" \/><\/figure>\n<\/div>\n\n\n\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\"><\/div>\n<\/div>\n\n\n\n<div class=\"wp-block-group is-layout-flex wp-block-group-is-layout-flex\" style=\"margin-top:0;margin-bottom:0.8em\">\n<p class=\"has-text-color has-background wp-block-paragraph\" style=\"border-radius:999px;color:#00672c;background-color:#dff0e6;margin-top:0;margin-bottom:0;padding-top:0.3em;padding-right:0.9em;padding-bottom:0.3em;padding-left:0.9em;font-size:13px;font-weight:700;letter-spacing:0.3px\">Protein Science 2026, 35, e70625<\/p>\n<\/div>\n\n\n\n<h3 class=\"wp-block-heading has-text-color\" style=\"color:#0b3d2a;margin-top:0;margin-bottom:1em;font-size:19px;font-weight:700;line-height:1.35\">Omega\u20103 DHA as a blank canvas: A molecular approximation to how lipid mediators modulate LGR6 in inflammation resolution<\/h3>\n\n\n\n<div class=\"wp-block-buttons is-layout-flex wp-block-buttons-is-layout-flex\" style=\"margin-top:auto\">\n<div class=\"wp-block-button\"><a class=\"wp-block-button__link has-text-color has-background has-custom-font-size wp-element-button\" href=\"https:\/\/doi.org\/10.1002\/pro.70625\" target=\"_blank\" rel=\"noreferrer noopener\" style=\"border-radius:8px;color:#ffffff;background-color:#008037;padding-top:0.55em;padding-right:1.1em;padding-bottom:0.55em;padding-left:1.1em;font-size:14px;font-weight:600;letter-spacing:0px;text-transform:none\">Llegeix l&#8217;article \u2192<\/a><\/div>\n<\/div>\n<\/div>\n\n\n\n<div class=\"wp-block-column has-border-color has-background is-layout-flow wp-block-column-is-layout-flow\" style=\"border-color:#dfe8e3;border-style:solid;border-width:1px;border-radius:16px;background-color:#ffffff;padding-top:1.25em;padding-right:1.25em;padding-bottom:1.5em;padding-left:1.25em\">\n<div class=\"wp-block-group has-background\" style=\"border-radius:10px;background-color:#ffffff;margin-top:0;margin-bottom:1.25em;padding-top:0.5em;padding-right:0.5em;padding-bottom:0.5em;padding-left:0.5em\"><div class=\"wp-block-group__inner-container is-layout-flow wp-block-group-is-layout-flow\">\n<figure class=\"wp-block-image size-large has-custom-border\" style=\"margin-top:0;margin-bottom:0\"><img loading=\"lazy\" decoding=\"async\" width=\"992\" height=\"540\" src=\"https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/04\/jacs-abstract.jpeg\" alt=\"\" class=\"wp-image-3003\" style=\"border-radius:8px;aspect-ratio:4\/3;object-fit:contain\" srcset=\"https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/04\/jacs-abstract.jpeg 992w, https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/04\/jacs-abstract-300x163.jpeg 300w, https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/04\/jacs-abstract-768x418.jpeg 768w\" sizes=\"auto, (max-width: 992px) 100vw, 992px\" \/><\/figure>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-columns is-not-stacked-on-mobile is-layout-flex wp-container-core-columns-is-layout-ec0afef1 wp-block-columns-is-layout-flex\" style=\"margin-top:0;margin-bottom:0.6em\">\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\" style=\"flex-basis:120px\">\n<figure class=\"wp-block-image size-full\" style=\"margin-top:0;margin-bottom:0\"><img loading=\"lazy\" decoding=\"async\" width=\"960\" height=\"309\" src=\"https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/04\/jacs.png\" alt=\"\" class=\"wp-image-3002\" srcset=\"https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/04\/jacs.png 960w, https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/04\/jacs-300x97.png 300w, https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/04\/jacs-768x247.png 768w\" sizes=\"auto, (max-width: 960px) 100vw, 960px\" \/><\/figure>\n<\/div>\n\n\n\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\"><\/div>\n<\/div>\n\n\n\n<div class=\"wp-block-group is-layout-flex wp-block-group-is-layout-flex\" style=\"margin-top:0;margin-bottom:0.8em\">\n<p class=\"has-text-color has-background wp-block-paragraph\" style=\"border-radius:999px;color:#00672c;background-color:#dff0e6;margin-top:0;margin-bottom:0;padding-top:0.3em;padding-right:0.9em;padding-bottom:0.3em;padding-left:0.9em;font-size:13px;font-weight:700;letter-spacing:0.3px\">J. Am. Chem. Soc. 2026, 148, 19226-19237<\/p>\n<\/div>\n\n\n\n<h3 class=\"wp-block-heading has-text-color\" style=\"color:#0b3d2a;margin-top:0;margin-bottom:1em;font-size:19px;font-weight:700;line-height:1.35\">Photoswitchable COX-2-Selective Inhibitors as Light-Regulated Anti-Inflammatory Agents<\/h3>\n\n\n\n<div class=\"wp-block-buttons is-layout-flex wp-block-buttons-is-layout-flex\" style=\"margin-top:auto\">\n<div class=\"wp-block-button\"><a class=\"wp-block-button__link has-text-color has-background has-custom-font-size wp-element-button\" href=\"https:\/\/doi.org\/10.1021\/jacs.6c03529\" target=\"_blank\" rel=\"noreferrer noopener\" style=\"border-radius:8px;color:#ffffff;background-color:#008037;padding-top:0.55em;padding-right:1.1em;padding-bottom:0.55em;padding-left:1.1em;font-size:14px;font-weight:600;letter-spacing:0px;text-transform:none\">Llegeix l&#8217;article \u2192<\/a><\/div>\n<\/div>\n<\/div>\n\n\n\n<div class=\"wp-block-column has-border-color has-background is-layout-flow wp-block-column-is-layout-flow\" style=\"border-color:#dfe8e3;border-style:solid;border-width:1px;border-radius:16px;background-color:#ffffff;padding-top:1.25em;padding-right:1.25em;padding-bottom:1.5em;padding-left:1.25em\">\n<div class=\"wp-block-group has-background\" style=\"border-radius:10px;background-color:#ffffff;margin-top:0;margin-bottom:1.25em;padding-top:0.5em;padding-right:0.5em;padding-bottom:0.5em;padding-left:0.5em\"><div class=\"wp-block-group__inner-container is-layout-flow wp-block-group-is-layout-flow\">\n<figure class=\"wp-block-image size-large has-custom-border\" style=\"margin-top:0;margin-bottom:0\"><img loading=\"lazy\" decoding=\"async\" width=\"378\" height=\"179\" src=\"https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2025\/09\/rsc-adv-2025.gif\" alt=\"\" class=\"wp-image-2888\" style=\"border-radius:8px;aspect-ratio:4\/3;object-fit:contain\" \/><\/figure>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-columns is-not-stacked-on-mobile is-layout-flex wp-container-core-columns-is-layout-ec0afef1 wp-block-columns-is-layout-flex\" style=\"margin-top:0;margin-bottom:0.6em\">\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\" style=\"flex-basis:180px\">\n<figure class=\"wp-block-image size-full\" style=\"margin-top:0;margin-bottom:0\"><img loading=\"lazy\" decoding=\"async\" width=\"888\" height=\"281\" src=\"https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/04\/rsc-advances.png\" alt=\"\" class=\"wp-image-3000\" srcset=\"https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/04\/rsc-advances.png 888w, https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/04\/rsc-advances-300x95.png 300w, https:\/\/webs.uab.cat\/molbiomed\/wp-content\/uploads\/sites\/355\/2026\/04\/rsc-advances-768x243.png 768w\" sizes=\"auto, (max-width: 888px) 100vw, 888px\" \/><\/figure>\n<\/div>\n\n\n\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\"><\/div>\n<\/div>\n\n\n\n<div class=\"wp-block-group is-layout-flex wp-block-group-is-layout-flex\" style=\"margin-top:0;margin-bottom:0.8em\">\n<p class=\"has-text-color has-background wp-block-paragraph\" style=\"border-radius:999px;color:#00672c;background-color:#dff0e6;margin-top:0;margin-bottom:0;padding-top:0.3em;padding-right:0.9em;padding-bottom:0.3em;padding-left:0.9em;font-size:13px;font-weight:700;letter-spacing:0.3px\">RSC Adv. 2025, 15, 32284-32298<\/p>\n<\/div>\n\n\n\n<h3 class=\"wp-block-heading has-text-color\" style=\"color:#0b3d2a;margin-top:0;margin-bottom:1em;font-size:19px;font-weight:700;line-height:1.35\">Exploring allosteric properties of mammalian ALOX15: octyl (N-(4-(benzofuran-2-yl)-2-methoxyphenyl)sulfamoyl)- and octyl (N-(4-(1H-indol-2-yl)-2-methoxyphenyl)sulfamoyl)carbamates as ALOX inhibitors<\/h3>\n\n\n\n<div class=\"wp-block-buttons is-layout-flex wp-block-buttons-is-layout-flex\" style=\"margin-top:auto\">\n<div class=\"wp-block-button\"><a class=\"wp-block-button__link has-text-color has-background has-custom-font-size wp-element-button\" href=\"https:\/\/doi.org\/10.1039\/d5ra03640b\" target=\"_blank\" rel=\"noreferrer noopener\" style=\"border-radius:8px;color:#ffffff;background-color:#008037;padding-top:0.55em;padding-right:1.1em;padding-bottom:0.55em;padding-left:1.1em;font-size:14px;font-weight:600;letter-spacing:0px;text-transform:none\">Llegeix l&#8217;article \u2192<\/a><\/div>\n<\/div>\n<\/div>\n<\/div>\n\n\n\n<h2 class=\"wp-block-heading alignwide has-text-color\" id=\"publicacions\" style=\"color:#0b3d2a;margin-top:3em\">Totes les publicacions <span style=\"font-size:15px;font-weight:600;color:#0b3d2a;background-color:#dff0e6;padding:4px 12px;border-radius:999px;vertical-align:middle;margin-left:10px\">161 articles<\/span><\/h2>\n\n\n\n<p class=\"alignwide has-text-color has-link-color wp-elements-4 wp-block-paragraph\" style=\"color:#5a6b62;font-size:15px\"><a href=\"\/molbiomed\/publicacions\/\">Veure totes les publicacions del grup \u2192<\/a><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2026<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-5 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jacs.6c03529\" target=\"_blank\" rel=\"noreferrer noopener\">Photoswitchable COX-2-Selective Inhibitors as Light-Regulated Anti-Inflammatory Agents<\/a> \u2014 <em>J. Am. Chem. Soc. 2026, 148, 19226-19237<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-6 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/pro.70625\" target=\"_blank\" rel=\"noreferrer noopener\">Omega\u20103 DHA as a blank canvas: A molecular approximation to how lipid mediators modulate LGR6 in inflammation resolution<\/a> \u2014 <em>Protein Science 2026, 35, e70625<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2025<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-7 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/pro.70001\" target=\"_blank\" rel=\"noreferrer noopener\">First\u2010principles simulations of the fluorescence modulation of a COX\u20102\u2010specific fluorogenic probe upon protein dimerization for cancer discrimination<\/a> \u2014 <em>Protein Science 2025, 34, e70001<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-8 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1039\/d5ra03640b\" target=\"_blank\" rel=\"noreferrer noopener\">Exploring allosteric properties of mammalian ALOX15: octyl (N-(4-(benzofuran-2-yl)-2-methoxyphenyl)sulfamoyl)- and octyl (N-(4-(1H-indol-2-yl)-2-methoxyphenyl)sulfamoyl)carbamates as ALOX inhibitors<\/a> \u2014 <em>RSC Adv. 2025, 15, 32284-32298<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2024<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-9 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/acscatal.3c04954\" target=\"_blank\" rel=\"noreferrer noopener\">Theoretical Study of the Arachidonic Acid Conversion into Leukotriene A4 Catalyzed by Human 5-Lipoxygenase: Hydroperoxidation and Epoxidation Mechanisms and Arachidonic Acid Active Site Access<\/a> \u2014 <em>ACS Catal. 2024, 14, 637-656<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2023<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-10 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.3390\/molecules28145418\" target=\"_blank\" rel=\"noreferrer noopener\">Different Structures\u2014Similar Effect: Do Substituted 5-(4-Methoxyphenyl)-1H-indoles and 5-(4-Methoxyphenyl)-1H-imidazoles Represent a Common Pharmacophore for Substrate Selective Inhibition of Linoleate Oxygenase Activity of ALOX15?<\/a> \u2014 <em>Molecules 2023, 28, 5418<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-11 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.3390\/ijms241210046\" target=\"_blank\" rel=\"noreferrer noopener\">Functional Characterization of Mouse and Human Arachidonic Acid Lipoxygenase 15B (ALOX15B) Orthologs and of Their Mutants Exhibiting Humanized and Murinized Reaction Specificities<\/a> \u2014 <em>IJMS 2023, 24, 10046<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-12 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.3390\/ijms24076064\" target=\"_blank\" rel=\"noreferrer noopener\">Hydroperoxidation of Docosahexaenoic Acid by Human ALOX12 and pigALOX15-mini-LOX<\/a> \u2014 <em>IJMS 2023, 24, 6064<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2022<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-13 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/acsomega.2c02020\" target=\"_blank\" rel=\"noreferrer noopener\">Molecular Insights into the Regulation of 3-Phosphoinositide-Dependent Protein Kinase 1: Modeling the Interaction between the Kinase and the Pleckstrin Homology Domains<\/a> \u2014 <em>ACS Omega 2022, 7, 25186-25199<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-14 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.3390\/ijms23063140\" target=\"_blank\" rel=\"noreferrer noopener\">Theoretical Characterization of the Step-by-Step Mechanism of Conversion of Leukotriene A4 to Leukotriene B4 Catalysed by the Enzyme Leukotriene A4 Hydrolase<\/a> \u2014 <em>IJMS 2022, 23, 3140<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-15 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jmedchem.1c01563\" target=\"_blank\" rel=\"noreferrer noopener\">N-Substituted 5-(1H-Indol-2-yl)-2-methoxyanilines Are Allosteric Inhibitors of the Linoleate Oxygenase Activity of Selected Mammalian ALOX15 Orthologs: Mechanism of Action<\/a> \u2014 <em>J. Med. Chem. 2022, 65, 1979-1995<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-16 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1039\/d1ob01932e\" target=\"_blank\" rel=\"noreferrer noopener\">The role of acetylated cyclooxygenase-2 in the biosynthesis of resolvin precursors derived from eicosapentaenoic acid<\/a> \u2014 <em>Org. Biomol. Chem. 2022, 20, 1260-1274<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2021<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-17 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.3390\/ijms22063285\" target=\"_blank\" rel=\"noreferrer noopener\">Conformational Heterogeneity and Cooperative Effects of Mammalian ALOX15<\/a> \u2014 <em>IJMS 2021, 22, 3285<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-18 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1039\/d1cp01338f\" target=\"_blank\" rel=\"noreferrer noopener\">Accounting for the instantaneous disorder in the enzyme\u2013substrate Michaelis complex to calculate the Gibbs free energy barrier of an enzyme reaction<\/a> \u2014 <em>Phys. Chem. Chem. Phys. 2021, 23, 13042-13054<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2020<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-19 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpcb.0c09147\" target=\"_blank\" rel=\"noreferrer noopener\">Deciphering the Molecular Details of the Lipoxin Formation Mechanism in the 5(S),15(S)-DiHpETE Biosynthetic Pathway Catalyzed by Reticulocyte 15-Lipoxygenase-1<\/a> \u2014 <em>J. Phys. Chem. B 2020, 124, 11406-11418<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-20 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/acscatal.9b04223\" target=\"_blank\" rel=\"noreferrer noopener\">Understanding the Molecular Details of the Mechanism That Governs the Oxidation of Arachidonic Acid Catalyzed by Aspirin-Acetylated Cyclooxygenase-2<\/a> \u2014 <em>ACS Catal. 2020, 10, 138-153<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-21 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1039\/d0cp05265e\" target=\"_blank\" rel=\"noreferrer noopener\">A protocol to obtain multidimensional quantum tunneling corrections derived from QM(DFT)\/MM calculations for an enzyme reaction<\/a> \u2014 <em>Phys. Chem. Chem. Phys. 2020, 22, 27385-27393<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-22 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1016\/j.bbalip.2020.158680\" target=\"_blank\" rel=\"noreferrer noopener\">A role of Gln596 in fine-tuning mammalian ALOX15 specificity, protein stability and allosteric properties<\/a> \u2014 <em>Biochimica et Biophysica Acta (BBA) &#8211; Molecular and Cell Biology of Lipids 2020, 1865, 158680<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-23 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1039\/c9ra08860a\" target=\"_blank\" rel=\"noreferrer noopener\">Unraveling how the Gly526Ser mutation arrests prostaglandin formation from arachidonic acid catalyzed by cyclooxygenase-2: a combined molecular dynamics and QM\/MM study<\/a> \u2014 <em>RSC Adv. 2020, 10, 986-997<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-24 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\">Role of Gln596 residue in the functioning of ALOX15, an enzyme crucial for health. \u2014 <em>UABDivulga 2020<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2019<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-25 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/acschembio.9b00674\" target=\"_blank\" rel=\"noreferrer noopener\">Mutations of Triad Determinants Changes the Substrate Alignment at the Catalytic Center of Human ALOX5<\/a> \u2014 <em>ACS Chem. Biol. 2019, 14, 2768-2782<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-26 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/acs.orglett.9b01222\" target=\"_blank\" rel=\"noreferrer noopener\">Synthetic Photoswitchable Neurotransmitters Based on Bridged Azobenzenes<\/a> \u2014 <em>Org. Lett. 2019, 21, 3780-3784<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-27 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.3389\/fchem.2019.00200\" target=\"_blank\" rel=\"noreferrer noopener\">Comparing Hydrolysis and Transglycosylation Reactions Catalyzed by Thermus thermophilus \u03b2-Glycosidase. A Combined MD and QM\/MM Study<\/a> \u2014 <em>Front. Chem. 2019, 7, 200<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-28 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/acsomega.8b03575\" target=\"_blank\" rel=\"noreferrer noopener\">Unraveling the Molecular Details of the Complete Mechanism That Governs the Synthesis of Prostaglandin G2 Catalyzed by Cyclooxygenase-2<\/a> \u2014 <em>ACS Omega 2019, 4, 2063-2074<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2018<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-29 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/chem.201704672\" target=\"_blank\" rel=\"noreferrer noopener\">Mutagenesis of Sequence Determinants of Truncated Porcine ALOX15 Induces Changes in the Reaction Specificity by Altering the Catalytic Mechanism of Initial Hydrogen Abstraction<\/a> \u2014 <em>Chemistry A European J 2018, 24, 962-973<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2017<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-30 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/acscatal.7b00842\" target=\"_blank\" rel=\"noreferrer noopener\">Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics and QM\/MM Study of Coral 8R-Lipoxygenase<\/a> \u2014 <em>ACS Catalysis 2017, 7, 4854-4866<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-31 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpca.7b10416\" target=\"_blank\" rel=\"noreferrer noopener\">Inhibition of Mammalian 15-Lipoxygenase by Three Ebselen-like Drugs. A QM\/MM and MM\/PBSA Comparative Study<\/a> \u2014 <em>J. Phys. Chem. A 2017, 121, 9752-9763<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-32 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1039\/c7cp00666g\" target=\"_blank\" rel=\"noreferrer noopener\">Understanding how cAMP-dependent protein kinase can catalyze phosphoryl transfer in the presence of Ca2+ and Sr2+: a QM\/MM study<\/a> \u2014 <em>Phys. Chem. Chem. Phys. 2017, 19, 10377-10394<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2016<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-33 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1039\/c6cp03973a\" target=\"_blank\" rel=\"noreferrer noopener\">Computational insight into the catalytic implication of head\/tail-first orientation of arachidonic acid in human 5-lipoxygenase: consequences for the positional specificity of oxygenation<\/a> \u2014 <em>Phys. Chem. Chem. Phys. 2016, 18, 23017-23035<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-34 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1073\/pnas.1604029113\" target=\"_blank\" rel=\"noreferrer noopener\">Evolutionary alteration of ALOX15 specificity optimizes the biosynthesis of antiinflammatory and proresolving lipoxins<\/a> \u2014 <em>Proc. Natl. Acad. Sci. U.S.A. 2016, 113<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-35 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jpcb.5b09897\" target=\"_blank\" rel=\"noreferrer noopener\">How Can Linoleic Acid Be the Preferential Substrate of the Enzyme 15-Lipoxygenase-1? A QM\/MM Approach<\/a> \u2014 <em>J. Phys. Chem. B 2016, 120, 1950-1960<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-36 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/cphc.201600534\" target=\"_blank\" rel=\"noreferrer noopener\">Is Regioselectivity in the Enzyme-Catalyzed Hydroperoxidation of Arachidonic Acid Necessarily Determined by Hydrogen Abstraction? The Case of Rabbit Leu597Ala\/Ile663Ala ALOX15 Mutant<\/a> \u2014 <em>ChemPhysChem 2016, 17, 3321-3332<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-37 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/wcms.1268\" target=\"_blank\" rel=\"noreferrer noopener\">Kinetic isotope effects in chemical and biochemical reactions: physical basis and theoretical methods of calculation<\/a> \u2014 <em>WIREs Comput Mol Sci 2016, 6, 584-603<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-38 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/acs.jctc.5b01236\" target=\"_blank\" rel=\"noreferrer noopener\">Understanding the Mechanism of the Hydrogen Abstraction from Arachidonic Acid Catalyzed by the Human Enzyme 15-Lipoxygenase-2. A Quantum Mechanics\/Molecular Mechanics Free Energy Simulation.<\/a> \u2014 <em>J. Chem. Theory Comput. 2016, 12, 2079-2090<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2015<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-39 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1039\/c4cp03579h\" target=\"_blank\" rel=\"noreferrer noopener\">A QM\/MM study of Kemptide phosphorylation catalyzed by protein kinase A. The role of Asp166 as a general acid\/base catalyst<\/a> \u2014 <em>Phys. Chem. Chem. Phys. 2015, 17, 3497-3511<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-40 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/acscatal.5b01064\" target=\"_blank\" rel=\"noreferrer noopener\">SP20 Phosphorylation Reaction Catalyzed by Protein Kinase A: QM\/MM Calculations Based on Recently Determined Crystallographic Structures<\/a> \u2014 <em>ACS Catal. 2015, 5, 4897-4912<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2014<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-41 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1007\/s10822-014-9786-3\" target=\"_blank\" rel=\"noreferrer noopener\">A QM\/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant<\/a> \u2014 <em>J Comput Aided Mol Des 2014, 28, 1077-1091<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-42 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/cphc.201402471\" target=\"_blank\" rel=\"noreferrer noopener\">Introducing Mutations to Modify the C13\/C9 Ratio in Linoleic Acid Oxygenations Catalyzed by Rabbit 15-Lipoxygenase: A QM\/MM and MD Study<\/a> \u2014 <em>ChemPhysChem 2014, 15, 4049-4054<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-43 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/cphc.201402045\" target=\"_blank\" rel=\"noreferrer noopener\">Regio- and Stereospecificity in the Oxygenation of Arachidonic Acid Catalyzed by Leu597 Mutants of Rabbit 15-Lipoxygenase: A QM\/MM Study<\/a> \u2014 <em>ChemPhysChem 2014, 15, 2303-2310<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-44 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\">Regio- and stereospecificity of arachidonic acid oxygenation catalyzed by Leu597 mutants of rabbit 15-lipoxygenase. A quantum mechanics\/molecular mechanics study \u2014 <em>Febs Journal 2014<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-45 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/cs5006103\" target=\"_blank\" rel=\"noreferrer noopener\">Unraveling How Enzymes Can Use Bulky Residues To Drive Site-Selective C-H Activation: The Case of Mammalian Lipoxygenases Catalyzing Arachidonic Acid Oxidation<\/a> \u2014 <em>ACS Catal. 2014, 4, 4351-4363<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2013<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-46 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp312747q\" target=\"_blank\" rel=\"noreferrer noopener\">An Insight into the Regiospecificity of Linoleic Acid Peroxidation Catalyzed by Mammalian 15-Lipoxygenases<\/a> \u2014 <em>J. Phys. Chem. B 2013, 117, 3747-3754<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-47 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/cphc.201300629\" target=\"_blank\" rel=\"noreferrer noopener\">On the Regio- and Stereospecificity of Arachidonic Acid Peroxidation Catalyzed by Mammalian 15-Lypoxygenases: A Combined Molecular Dynamics and QM\/MM Study<\/a> \u2014 <em>ChemPhysChem 2013, 14, 3777-3787<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-48 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\">On the regiospecificity of hydroperoxidation of fatty acids by mammalian lipoxygenases \u2014 <em>Febs Journal 2013<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-49 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1016\/j.bbalip.2013.02.006\" target=\"_blank\" rel=\"noreferrer noopener\">Role of Arg403 for thermostability and catalytic activity of rabbit 12\/15-lipoxygenase<\/a> \u2014 <em>Biochimica et Biophysica Acta (BBA) &#8211; Molecular and Cell Biology of Lipids 2013, 1831, 1079-1088<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2012<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-50 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1016\/j.bpc.2011.11.001\" target=\"_blank\" rel=\"noreferrer noopener\">Influence of the enzyme phosphorylation state and the substrate on PKA enzyme dynamics<\/a> \u2014 <em>Biophysical Chemistry 2012, 161, 17-28<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-51 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/prot.23227\" target=\"_blank\" rel=\"noreferrer noopener\">Ligand-induced formation of transient dimers of mammalian 12\/15-lipoxygenase: A key to allosteric behavior of this class of enzymes?<\/a> \u2014 <em>Proteins 2012, 80, 703-712<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-52 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp3054982\" target=\"_blank\" rel=\"noreferrer noopener\">Theoretical Analysis of the Catalytic Mechanism of Helicobacter pylori Glutamate Racemase<\/a> \u2014 <em>J. Phys. Chem. B 2012, 116, 12406-12414<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-53 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ja310331v\" target=\"_blank\" rel=\"noreferrer noopener\">Theoretical Study of the Mechanism of the Hydride Transfer between Ferredoxin-NADP(+) Reductase and NADP(+): The Role of Tyr303<\/a> \u2014 <em>J. Am. Chem. Soc. 2012, 134, 20544-20553<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2011<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-54 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1039\/c0cp01062f\" target=\"_blank\" rel=\"noreferrer noopener\">A QM\/MM study of the phosphoryl transfer to the Kemptide substrate catalyzed by protein kinase A. The effect of the phosphorylation state of the protein on the mechanism<\/a> \u2014 <em>Phys. Chem. Chem. Phys. 2011, 13, 530-539<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-55 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1016\/j.comptc.2010.12.022\" target=\"_blank\" rel=\"noreferrer noopener\">A theoretical study of the DMS center dot OH scavenging reaction by OH. Its relevance in DMSO formation<\/a> \u2014 <em>Computational and Theoretical Chemistry 2011, 965, 249-258<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-56 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1007\/s00214-010-0792-9\" target=\"_blank\" rel=\"noreferrer noopener\">A variational transition state theory description of periselectivity effects on cycloadditions of ketenes with cyclopentadiene<\/a> \u2014 <em>Theor Chem Acc 2011, 128, 569-577<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-57 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1007\/s10822-011-9466-5\" target=\"_blank\" rel=\"noreferrer noopener\">Substrate binding to mammalian 15-lipoxygenase<\/a> \u2014 <em>J Comput Aided Mol Des 2011, 25, 825-835<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-58 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.21793\" target=\"_blank\" rel=\"noreferrer noopener\">Variational Transition-State Theory Study of the Rate Constant of the DMS center dot OH Scavenging Reaction by O-2<\/a> \u2014 <em>J Comput Chem 2011, 32, 2104-2118<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2010<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-59 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp909675u\" target=\"_blank\" rel=\"noreferrer noopener\">Canonical Variational Transition-State Theory Study of the CF3CHFCH2F + OH Reaction<\/a> \u2014 <em>J. Phys. Chem. A 2010, 114, 2768-2777<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-60 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp912120n\" target=\"_blank\" rel=\"noreferrer noopener\">Insights into the Mechanism of Binding of Arachidonic Acid to Mammalian 15-Lipoxygenases<\/a> \u2014 <em>J. Phys. Chem. B 2010, 114, 7037-7046<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-61 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp912034m\" target=\"_blank\" rel=\"noreferrer noopener\">Mechanism of the Hydride Transfer between Anabaena Tyr303Ser FNRrd\/FNRox and NADP(+)\/H. A Combined Pre-Steady-State Kinetic\/Ensemble-Averaged Transition-State Theory with Multidimensional Tunneling Study<\/a> \u2014 <em>J. Phys. Chem. B 2010, 114, 3368-3379<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2009<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-62 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1007\/s00214-009-0600-6\" target=\"_blank\" rel=\"noreferrer noopener\">Benchmark calculations on models of the phosphoryl transfer reaction catalyzed by protein kinase A<\/a> \u2014 <em>Theor Chem Acc 2009, 124, 197-215<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-63 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.21049\" target=\"_blank\" rel=\"noreferrer noopener\">Formation Pathways of DMSO from DMS-OH in the Presence of O-2 and NOx: A Theoretical Study<\/a> \u2014 <em>J Comput Chem 2009, 30, 173-182<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-64 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.21168\" target=\"_blank\" rel=\"noreferrer noopener\">Formation Pathways of DMSO2 in the Addition Channel of the OH-Initiated DMS Oxidation: A Theoretical Study<\/a> \u2014 <em>J Comput Chem 2009, 30, 1477-1489<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-65 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1007\/s00214-009-0547-7\" target=\"_blank\" rel=\"noreferrer noopener\">Formation pathways of CH3SOH from CH3S(OH)CH3 in the presence of O-2: a theoretical study<\/a> \u2014 <em>Theor Chem Acc 2009, 123, 93-103<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-66 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ja806012h\" target=\"_blank\" rel=\"noreferrer noopener\">How the Substrate D-Glutamate Drives the Catalytic Action of Bacillus subtilis Glutamate Racemase<\/a> \u2014 <em>J. Am. Chem. Soc. 2009, 131, 3509-3521<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-67 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1016\/j.theochem.2009.07.047\" target=\"_blank\" rel=\"noreferrer noopener\">The effect of electron-withdrawing groups in the fragmentation of the radical anions of benzyl phenyl ethers<\/a> \u2014 <em>Journal of Molecular Structure: THEOCHEM 2009, 913, 228-235<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-68 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\">Lipoxigenasa y glutamato racemasa: dos dianas terap\u00e9uticas \u2014 <em>Lifescienceslab. 2009<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2008<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-69 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp075298v\" target=\"_blank\" rel=\"noreferrer noopener\">Canonical variational transition-state theory study of the CF3CH2CH3+OH reaction<\/a> \u2014 <em>J. Phys. Chem. B 2008, 112, 328-335<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2007<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-70 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.20609\" target=\"_blank\" rel=\"noreferrer noopener\">A PM3\/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1<\/a> \u2014 <em>J Comput Chem 2007, 28, 997-1005<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-71 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1007\/s10822-007-9143-x\" target=\"_blank\" rel=\"noreferrer noopener\">Comparative study of the prereactive protein kinase A Michaelis complex with Kemptide substrate<\/a> \u2014 <em>J Comput Aided Mol Des 2007, 21, 603-615<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-72 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/cphc.200600398\" target=\"_blank\" rel=\"noreferrer noopener\">Kinetic study on the reaction of OH radical with dimethyl sulfide in the absence of oxygen<\/a> \u2014 <em>ChemPhysChem 2007, 8, 255-263<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-73 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp0722455\" target=\"_blank\" rel=\"noreferrer noopener\">Methanesulfinic acid reaction with OH: Mechanism, rate constants, and atmospheric implications<\/a> \u2014 <em>J. Phys. Chem. A 2007, 111, 7825-7832<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-74 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/chem.200600529\" target=\"_blank\" rel=\"noreferrer noopener\">Methyl vinyl ketone plus OH and methacrolein plus OH oxidation reactions: A master equation analysis of the pressure- and temperature-dependent rate constants<\/a> \u2014 <em>Chemistry A European J 2007, 13, 1180-1190<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-75 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp066350a\" target=\"_blank\" rel=\"noreferrer noopener\">New insights into the reaction mechanism catalyzed by the glutamate racemase enzyme: PH titration curves and classical molecular dynamics simulations<\/a> \u2014 <em>J. Phys. Chem. B 2007, 111, 2385-2397<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-76 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp0650782\" target=\"_blank\" rel=\"noreferrer noopener\">Theoretical modeling of hydroxyl-radical-induced lipid peroxidation reactions<\/a> \u2014 <em>J. Phys. Chem. B 2007, 111, 5684-5693<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-77 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ja063766t\" target=\"_blank\" rel=\"noreferrer noopener\">Tunneling in green tea: Understanding the antioxidant activity of catechol-containing compounds. A variational transition-state theory study<\/a> \u2014 <em>J. Am. Chem. Soc. 2007, 129, 5846-5854<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2006<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-78 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ja0653977\" target=\"_blank\" rel=\"noreferrer noopener\">A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase<\/a> \u2014 <em>J. Am. Chem. Soc. 2006, 128, 16851-16863<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-79 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp066263i\" target=\"_blank\" rel=\"noreferrer noopener\">Enzyme dynamics and tunneling enhanced by compression in the hydrogen abstraction catalyzed by soybean lipoxygenase-1<\/a> \u2014 <em>J. Phys. Chem. B 2006, 110, 24708-24719<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-80 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp054555y\" target=\"_blank\" rel=\"noreferrer noopener\">On the ionization state of the substrate in the active site of glutamate racemase. A QM\/MM study about the importance of being zwitterionic<\/a> \u2014 <em>J. Phys. Chem. A 2006, 110, 717-725<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-81 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ct060032y\" target=\"_blank\" rel=\"noreferrer noopener\">Searching for saddle points by using the nudged elastic band method: An implementation for gas-phase systems<\/a> \u2014 <em>J. Chem. Theory Comput. 2006, 2, 895-904<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-82 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp054424x\" target=\"_blank\" rel=\"noreferrer noopener\">Variational transition-state theory study of the dimethyl sulfoxide (DMSO) and OH reaction<\/a> \u2014 <em>J. Phys. Chem. A 2006, 110, 798-808<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2005<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-83 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ct050016l\" target=\"_blank\" rel=\"noreferrer noopener\">A QM\/MM exploration of the potential energy surface of pyruvate to lactate transformation catalyzed by LDH. Improving the accuracy of semiempirical descriptions<\/a> \u2014 <em>J. Chem. Theory Comput. 2005, 1, 750-761<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-84 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jo048354m\" target=\"_blank\" rel=\"noreferrer noopener\">A fast radical chain mechanism in the polyfluoroalkoxylation of aromatics through NO2 group displacement. Mechanistic and theoretical studies<\/a> \u2014 <em>J. Org. Chem. 2005, 70, 1718-1727<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-85 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ct049881g\" target=\"_blank\" rel=\"noreferrer noopener\">A molecular dynamics simulation of the binding modes of D-glutamate and D-Glutamine to glutamate racemase<\/a> \u2014 <em>J. Chem. Theory Comput. 2005, 1, 737-749<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-86 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jo040208t\" target=\"_blank\" rel=\"noreferrer noopener\">A theoretical study of the competitive homolytic\/heterolytic aniomesolytic cleavages of C-O alkyl ether bonds<\/a> \u2014 <em>J. Org. Chem. 2005, 70, 540-548<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-87 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.20190\" target=\"_blank\" rel=\"noreferrer noopener\">Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH<\/a> \u2014 <em>J Comput Chem 2005, 26, 569-583<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-88 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1016\/j.cplett.2005.04.105\" target=\"_blank\" rel=\"noreferrer noopener\">Enthalpies of formation of isoprene&#8217;s major oxidation byproducts<\/a> \u2014 <em>Chemical Physics Letters 2005, 409, 255-259<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-89 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/cphc.200500115\" target=\"_blank\" rel=\"noreferrer noopener\">Pressure dependence in the methyl vinyl ketone plus OH and methacrolein plus OH oxidation reactions: An electronic structure study<\/a> \u2014 <em>ChemPhysChem 2005, 6, 1567-1573<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-90 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp052239d\" target=\"_blank\" rel=\"noreferrer noopener\">Reaction mechanism of the mandelate anion racemization catalyzed by mandelate racemase enzyme: A QM\/MM molecular dynamics free energy study<\/a> \u2014 <em>J. Phys. Chem. B 2005, 109, 21089-21101<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-91 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\">Resolver problemas para aprender: una propuesta para el desarrollo de competencias de pensamiento cient\u00edfico en la Facultad de Ciencias. \u2014 <em>Ense\u00f1anza de las Ciencias. Revista de Investigaci\u00f3n y experiencias did\u00e1cticas. N\u00famero extra. VII Congreso Internacional sobre Investigaci\u00f3n de la Did\u00e1ctica de las Ciencias: Educaci\u00f3n cient\u00edfica para la ciudadan\u00eda. 2005<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2004<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-92 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/qua.20072\" target=\"_blank\" rel=\"noreferrer noopener\">Geometry optimization and transition state search in enzymes: Different options in the microiterative method<\/a> \u2014 <em>Int J of Quantum Chemistry 2004, 98, 367-377<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-93 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp040114n\" target=\"_blank\" rel=\"noreferrer noopener\">Hydrogen abstraction by soybean lipoxygenase-1. Density functional theory study on active site models in terms of Gibbs free energies<\/a> \u2014 <em>J. Phys. Chem. B 2004, 108, 13831-13838<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-94 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1016\/j.cplett.2004.09.093\" target=\"_blank\" rel=\"noreferrer noopener\">Photo-oxidation of lipids by singlet oxygen: a theoretical study<\/a> \u2014 <em>Chemical Physics Letters 2004, 398, 336-342<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-95 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp031363z\" target=\"_blank\" rel=\"noreferrer noopener\">Rate constants for the hydrogen abstractions in the OH-initiated oxidation of glycolaldehyde. A variational transition-state theory calculation<\/a> \u2014 <em>J. Phys. Chem. A 2004, 108, 5117-5125<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-96 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1016\/j.theochem.2003.10.071\" target=\"_blank\" rel=\"noreferrer noopener\">Rate constants of gas-phase hydrogen abstraction reactions: a balance between the association and the abstraction dynamical bottlenecks<\/a> \u2014 <em>Journal of Molecular Structure: THEOCHEM 2004, 709, 35-43<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-97 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.10371\" target=\"_blank\" rel=\"noreferrer noopener\">Testing electronic structure methods for describing intermolecular H center dot center dot center dot H interactions in supramolecular chemistry<\/a> \u2014 <em>J Comput Chem 2004, 25, 99-105<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-98 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ja039561r\" target=\"_blank\" rel=\"noreferrer noopener\">Variational transition state theory as a tool to determine kinetic selectivity in reactions involving a valley-ridge inflection point<\/a> \u2014 <em>J. Am. Chem. Soc. 2004, 126, 13089-13094<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2003<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-99 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.10191\" target=\"_blank\" rel=\"noreferrer noopener\">Dependence of the rate constants on the treatment of internal rotation modes: The reaction OH + CH3SH -&gt; CH3S + H2O as an example<\/a> \u2014 <em>J Comput Chem 2003, 24, 701-706<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-100 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/qua.10555\" target=\"_blank\" rel=\"noreferrer noopener\">Determination of enzymatic reaction pathways using QM\/MM methods<\/a> \u2014 <em>Int J of Quantum Chemistry 2003, 93, 229-244<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-101 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1016\/s0166-1280(03)00307-5\" target=\"_blank\" rel=\"noreferrer noopener\">How important is the refinement of transition state structures in enzymatic reactions?<\/a> \u2014 <em>Journal of Molecular Structure-Theochem 2003<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-102 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1007\/s00214-003-0484-9\" target=\"_blank\" rel=\"noreferrer noopener\">The curvature of the Arrhenius plots predicted by conventional canonical transition-state theory in the absence of tunneling<\/a> \u2014 <em>Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2003, 110, 352-357<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-103 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp021744x\" target=\"_blank\" rel=\"noreferrer noopener\">Variational transition-state theory rate constant calculations of the OH+CH(3)SHreaction and several isotopic variants<\/a> \u2014 <em>J. Phys. Chem. A 2003, 107, 4490-4496<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2002<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-104 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1016\/s0009-2614(01)01489-0\" target=\"_blank\" rel=\"noreferrer noopener\">On the evaluation of quasi-thermodynamic magnitudes from rate constant values. Influence of the variational and tunnelling contributions<\/a> \u2014 <em>Chemical Physics Letters 2002, 353, 154-162<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-105 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1039\/b204693h\" target=\"_blank\" rel=\"noreferrer noopener\">On the modulation of the substrate activity for the racemization catalyzed by mandelate racemase enzyme. A QM\/MM study<\/a> \u2014 <em>Phys. Chem. Chem. Phys. 2002, 4, 5365-5371<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-106 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1007\/s00214-002-0357-7\" target=\"_blank\" rel=\"noreferrer noopener\">Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CHnD4-n+OH -&gt; P (n=0, 4) reactions<\/a> \u2014 <em>Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2002, 108, 38-40<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-107 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1007\/s00214-001-0308-8\" target=\"_blank\" rel=\"noreferrer noopener\">The search for stationary points on a quantum mechanical\/molecular mechanical potential-energy surface<\/a> \u2014 <em>Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2002, 107, 147-153<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-108 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ja012444g\" target=\"_blank\" rel=\"noreferrer noopener\">Thermodynamics, kinetics, and dynamics of the two alternative aniomesolytic fragmentations of C-O bonds: An electrochemical and theoretical study<\/a> \u2014 <em>J. Am. Chem. Soc. 2002, 124, 4708-4715<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-109 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp021181p\" target=\"_blank\" rel=\"noreferrer noopener\">Variational transition-state theory rate constant calculations with multidimensional tunneling corrections of the reaction of acetone with OH<\/a> \u2014 <em>J. Phys. Chem. A 2002, 106, 11760-11770<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2001<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-110 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ja002879o\" target=\"_blank\" rel=\"noreferrer noopener\">A QM\/MM study of the racemization of vinylglycolate catalyzed by mandelate racemase enzyme<\/a> \u2014 <em>J. Am. Chem. Soc. 2001, 123, 709-721<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-111 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ol0069958\" target=\"_blank\" rel=\"noreferrer noopener\">The H-1 NMR chemical shift for the hydroxy proton of 4-(dimethylamino)-2 &#8216;-hydroxychalcone in chloroform: A theoretical approach to its inverse dependence on the temperature<\/a> \u2014 <em>Org. Lett. 2001, 3, 589-592<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-112 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1063\/1.1335655\" target=\"_blank\" rel=\"noreferrer noopener\">The reactions CHnD4-n+OH -&gt; P and CH4+OD -&gt; CH3+HOD as a test of current direct dynamics computational methods to determine variational transition-state rate constants. I.<\/a> \u2014 <em>The Journal of Chemical Physics 2001, 114, 2154-2165<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-113 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1063\/1.1389848\" target=\"_blank\" rel=\"noreferrer noopener\">The reactions CHnD4-n+OH -&gt; P and CH4+OD -&gt; CH3+HOD as a test of current direct dynamics multicoefficient methods to determine variational transition state rate constants. II<\/a> \u2014 <em>The Journal of Chemical Physics 2001, 115, 4515-4526<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-114 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp012648j\" target=\"_blank\" rel=\"noreferrer noopener\">Variational transition state calculations of the CH2F2+OH hydrogen abstraction reaction<\/a> \u2014 <em>J. Phys. Chem. A 2001, 105, 10553-10561<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">2000<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-115 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/(sici)1096-987x(200006)21:83.0.co;2-r\" target=\"_blank\" rel=\"noreferrer noopener\">Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions<\/a> \u2014 <em>J. Comput. Chem. 2000, 21, 607-625<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">1999<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-116 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ja9918831\" target=\"_blank\" rel=\"noreferrer noopener\">Asymmetry of the hydrogen bond of hydrogen phthalate anion in solution. A QM\/MM study<\/a> \u2014 <em>J. Am. Chem. Soc. 1999, 121, 9198-9207<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-117 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/(sici)1096-987x(199912)20:163.0.co;2-9\" target=\"_blank\" rel=\"noreferrer noopener\">Effect of a complex formation on the calculated low-pressure rate constant of a bimolecular gas-phase reaction governed by tunneling<\/a> \u2014 <em>J. Comput. Chem. 1999, 20, 1685-1692<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-118 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp983749t\" target=\"_blank\" rel=\"noreferrer noopener\">Mechanism of the gas-phase HO+H2O -&gt; H2O+OH reaction and several associated isotope exchange reactions: A canonical variational transition state theory plus multidimensional tunneling calculation<\/a> \u2014 <em>J. Phys. Chem. A 1999, 103, 1044-1053<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-119 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp990970c\" target=\"_blank\" rel=\"noreferrer noopener\">Variational transition-state theory with optimized orientation of the dividing surface and semiclassical tunneling calculations for deuterium and muonium kinetic isotope effects in the free radical association reaction H+C2H4 -&gt; C2H5<\/a> \u2014 <em>J. Phys. Chem. A 1999, 103, 5061-5074<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">1998<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-120 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1139\/cjc-76-7-1027\" target=\"_blank\" rel=\"noreferrer noopener\">Effect of the hydrogen bond network in carbonic anhydrase II zinc binding site. A theoretical study<\/a> \u2014 <em>Can. J. Chem. 1998, 76, 1027-1032<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-121 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ja980131o\" target=\"_blank\" rel=\"noreferrer noopener\">Entropic effects on the dynamical bottleneck location and tunneling contributions for C2H4+H -&gt; C2H5: Variable scaling of external correlation energy for association reactions<\/a> \u2014 <em>J. Am. Chem. Soc. 1998, 120, 5559-5567<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-122 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ja982616i\" target=\"_blank\" rel=\"noreferrer noopener\">Explanation of deuterium and muonium kinetic isotope effects for hydrogen atom addition to an olefin<\/a> \u2014 <em>J. Am. Chem. Soc. 1998, 120, 12141-12142<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-123 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp9832138\" target=\"_blank\" rel=\"noreferrer noopener\">Reaction-path and dual-level dynamics calculations of the CH3F+OH reaction<\/a> \u2014 <em>J. Phys. Chem. A 1998, 102, 10715-10722<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-124 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ja9742141\" target=\"_blank\" rel=\"noreferrer noopener\">Temperature dependence of proton NMR chemical shift as a criterion to identify low-barrier hydrogen bonds<\/a> \u2014 <em>J. Am. Chem. Soc. 1998, 120, 10203-10209<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-125 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1039\/a708751i\" target=\"_blank\" rel=\"noreferrer noopener\">Theoretical study of the role of arginine 127 in the water-promoted mechanism of peptide cleavage by carboxypeptidase A<\/a> \u2014 <em>New J. Chem. 1998, 22, 319-326<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-126 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp9807672\" target=\"_blank\" rel=\"noreferrer noopener\">Variational transition state theory and tunneling calculations with reorientation of the generalized transition states for methyl cation transfer<\/a> \u2014 <em>J. Phys. Chem. A 1998, 102, 3420-3428<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">1997<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-127 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp972335h\" target=\"_blank\" rel=\"noreferrer noopener\">Is an extremely low-field proton signal in the NMR spectrum conclusive evidence for a low-barrier hydrogen bond?<\/a> \u2014 <em>J. Phys. Chem. A 1997, 101, 8727-8733<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-128 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp964031l\" target=\"_blank\" rel=\"noreferrer noopener\">On pK(a) matching as a requirement to form a low-barrier hydrogen bond. A theoretical study in gas phase<\/a> \u2014 <em>J. Phys. Chem. A 1997, 101, 3880-3886<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-129 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ja962662n\" target=\"_blank\" rel=\"noreferrer noopener\">Theoretical study of the low-barrier hydrogen bond in the hydrogen maleate anion in the gas phase. Comparison with normal hydrogen bonds<\/a> \u2014 <em>J. Am. Chem. Soc. 1997, 119, 1081-1086<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-130 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1080\/002689797170121\" target=\"_blank\" rel=\"noreferrer noopener\">Theoretical study of the unimolecular dissociation of the acetone cation radical<\/a> \u2014 <em>Molecular Physics 1997, 92, 393-398<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-131 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1063\/1.474967\" target=\"_blank\" rel=\"noreferrer noopener\">Understanding the activation energy trends for the C2H4+OH-&gt;C2H4OH reaction by using canonical variational transition state theory<\/a> \u2014 <em>The Journal of Chemical Physics 1997, 107, 7266-7274<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">1996<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-132 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jp9613192\" target=\"_blank\" rel=\"noreferrer noopener\">Kinetic isotope effects as tools to reveal solvation changes accompanying a proton transfer. A canonical unified statistical theory calculation<\/a> \u2014 <em>J. Phys. Chem. 1996, 100, 19389-19397<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-133 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1080\/002689796173958\" target=\"_blank\" rel=\"noreferrer noopener\">On the interpolation of the frequencies of vibrational modes in variational transition state calculations: An adiabatic or diabatic scheme<\/a> \u2014 <em>Molecular Physics 1996, 89, 633-644<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-134 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\">Theoretical study of the mechanism of carboxypeptidase A inhibition by zinc ions \u2014 <em>New Journal of Chemistry 1996<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">1995<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-135 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1039\/ft9959101451\" target=\"_blank\" rel=\"noreferrer noopener\">CHOICE OF THE REACTION COORDINATE IN ELECTRON-TRANSFER REACTIONS IN SOLUTION<\/a> \u2014 <em>J. Chem. Soc., Faraday Trans. 1995, 91, 1451-1455<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-136 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\">Structures of the transition state in condensed phases \u2014 <em>25th Biannual Meeting of the Spanish Royal Society For Chemistry 1994, Plenary Conference 1995<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">1994<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-137 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\">ON THE INTRAMOLECULAR PROTON TRANSFERS IN N,N&#8217;-BIS(SALICYLIDENE)-P-PHENYLENEDIAMINE \u2014 <em>New Journal of Chemistry 1994<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-138 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1139\/v94-264\" target=\"_blank\" rel=\"noreferrer noopener\">ON THE WATER-PROMOTED MECHANISM OF PEPTIDE CLEAVAGE BY CARBOXYPEPTIDASE-A &#8211; A THEORETICAL-STUDY<\/a> \u2014 <em>Can. J. Chem. 1994, 72, 2077-2083<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-139 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\">TRANSITION-STATE STRUCTURES &#8211; FROM GAS-PHASE TO SOLUTION \u2014 <em>Abstracts of Papers of the American Chemical Society 1994<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">1993<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-140 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ja00070a029\" target=\"_blank\" rel=\"noreferrer noopener\">DIRECT DYNAMICS CALCULATION OF THE KINETIC ISOTOPE EFFECT FOR AN ORGANIC HYDROGEN-TRANSFER REACTION, INCLUDING CORNER-CUTTING TUNNELING IN 21 DIMENSIONS<\/a> \u2014 <em>J. Am. Chem. Soc. 1993, 115, 7806-7817<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-141 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\">MODELING THE DYNAMICS OF CHEMICAL-REACTIONS &#8211; COMPARISON OF THEORY AND EXPERIMENT \u2014 <em>Abstracts of Papers of the American Chemical Society 1993<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-142 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1016\/0010-4655(93)90172-9\" target=\"_blank\" rel=\"noreferrer noopener\">MORATE &#8211; A PROGRAM FOR DIRECT DYNAMICS CALCULATIONS OF CHEMICAL-REACTION RATES BY SEMIEMPIRICAL MOLECULAR-ORBITAL THEORY<\/a> \u2014 <em>Computer Physics Communications 1993, 75, 143-159<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">1992<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-143 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1039\/p29920001621\" target=\"_blank\" rel=\"noreferrer noopener\">THE MECHANISM OF EXCHANGE OF INTRAMOLECULARLY HYDROGEN-BONDED PROTONS IN A DIAMIDE<\/a> \u2014 <em>J. Chem. Soc., Perkin Trans. 2 1992, 1621-1624<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-144 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\">DIRECT DYNAMICS CALCULATIONS WITH NDDO MOLECULAR-ORBITAL THEORY \u2014 <em>Abstracts of Papers of the American Chemical Society 1992<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-145 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\">TEMPERATURE, KINETIC-ENERGY, AND ISOTOPE DEPENDENCES OF RATE CONSTANTS FOR THE REACTION OF CL- WITH CH(D)3BR \u2014 <em>Abstracts of Papers of the American Chemical Society 1992<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-146 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\">VARIATIONAL TRANSITION-STATE THEORY WITH MULTIDIMENSIONAL, SEMICLASSICAL, GROUND-STATE TRANSMISSION COEFFICIENTS &#8211; APPLICATIONS TO SECONDARY DEUTERIUM KINETIC ISOTOPE EFFECTS IN REACTIONS INVOLVING METHANE AND CHLOROMETHANE \u2014 <em>Acs Symposium Series 1992<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">1991<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-147 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.540121002\" target=\"_blank\" rel=\"noreferrer noopener\">A MONTE-CARLO SIMULATION OF FREE-ENERGY RELATIONSHIPS FOR THE ELECTRON-TRANSFER REACTION BETWEEN FE+ AND FE2+ IN WATER<\/a> \u2014 <em>J Comput Chem 1991, 12, 1165-1171<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-148 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/j100165a009\" target=\"_blank\" rel=\"noreferrer noopener\">DIRECT DYNAMICS CALCULATIONS WITH NEGLECT OF DIATOMIC DIFFERENTIAL-OVERLAP MOLECULAR-ORBITAL THEORY WITH SPECIFIC REACTION PARAMETERS<\/a> \u2014 <em>J. Phys. Chem. 1991, 95, 4618-4627<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-149 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1063\/1.461221\" target=\"_blank\" rel=\"noreferrer noopener\">INTERPOLATED VARIATIONAL TRANSITION-STATE THEORY &#8211; PRACTICAL METHODS FOR ESTIMATING VARIATIONAL TRANSITION-STATE PROPERTIES AND TUNNELING CONTRIBUTIONS TO CHEMICAL-REACTION RATES FROM ELECTRONIC-STRUCTURE CALCULATIONS<\/a> \u2014 <em>The Journal of Chemical Physics 1991, 95, 8875-8894<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-150 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1063\/1.460490\" target=\"_blank\" rel=\"noreferrer noopener\">MOLECULAR MODELING OF SOLVATION &#8211; CL-(D2O)<\/a> \u2014 <em>The Journal of Chemical Physics 1991, 94, 5544-5558<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-151 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/ja00024a076\" target=\"_blank\" rel=\"noreferrer noopener\">TEMPERATURE-DEPENDENCE OF THE KINETIC ISOTOPE EFFECT FOR A GAS-PHASE SN2 REACTION &#8211; CL- + CH3BR<\/a> \u2014 <em>J. Am. Chem. Soc. 1991, 113, 9404-9405<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">1990<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-152 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/jo00297a059\" target=\"_blank\" rel=\"noreferrer noopener\">ON THE REGIOSELECTIVITY OF 4-NITROANISOLE PHOTOSUBSTITUTION WITH PRIMARY AMINES &#8211; A MECHANISTIC AND THEORETICAL-STUDY<\/a> \u2014 <em>J. Org. Chem. 1990, 55, 3303-3310<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-153 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1016\/0301-0104(90)87071-i\" target=\"_blank\" rel=\"noreferrer noopener\">THE ROLE OF MANY-BODY INTERACTIONS IN THE STABILITY OF HYDRATED CU-2+ CLUSTERS<\/a> \u2014 <em>Chemical Physics 1990, 141, 379-392<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-154 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\">DIRECT DYNAMICS OF SN2 REACTIONS USING VARIATIONAL TRANSITION-STATE THEORY AND SEMIEMPIRICAL MOLECULAR-ORBITAL THEORIES \u2014 <em>Abstracts of Papers of the American Chemical Society 1990<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">1989<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-155 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1039\/f19898501207\" target=\"_blank\" rel=\"noreferrer noopener\">EFFECT OF SOLVENT FLUCTUATIONS IN THE ELECTRON-TRANSFER PROCESS BETWEEN 2 FE+ IONS<\/a> \u2014 <em>J. Chem. Soc., Faraday Trans. 1 1989, 85, 1207<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-156 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1021\/j100348a054\" target=\"_blank\" rel=\"noreferrer noopener\">ON CONSTRAINING SOLVENT MOLECULE DISPLACEMENTS IN ELECTRON-TRANSFER REACTIONS &#8211; A CRITICAL DISCUSSION<\/a> \u2014 <em>J. Phys. Chem. 1989, 93, 4677-4682<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">1988<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-157 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/qua.560330203\" target=\"_blank\" rel=\"noreferrer noopener\">ANALYTICAL POTENTIALS FROM ABINITIO CALCULATIONS FOR THE FE+-H2O AND FE-DEGREES-H2O SYSTEMS<\/a> \u2014 <em>Int J of Quantum Chemistry 1988, 33, 77-85<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-158 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\">An interaction potential for the Cu0 &#8211; H2O system. Application to a Monte Carlo simulation \u2014 <em>Revista Portuguesa de Qu\u00edmica 1988<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-159 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1016\/0584-8539(88)80194-6\" target=\"_blank\" rel=\"noreferrer noopener\">EXCITED-STATES AND ELECTRONIC-SPECTRA OF MONOSUBSTITUTED BENZENES &#8211; AN AM1 STUDY<\/a> \u2014 <em>Spectrochimica Acta Part A: Molecular Spectroscopy 1988, 44, 1427-1434<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-160 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/jcc.540090804\" target=\"_blank\" rel=\"noreferrer noopener\">HYDRATION OF FE+ &#8211; A MONTE-CARLO SIMULATION OF WATER CLUSTERS AND OF A DILUTE AQUEOUS-SOLUTION<\/a> \u2014 <em>J Comput Chem 1988, 9, 819-826<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-161 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1039\/f29888400693\" target=\"_blank\" rel=\"noreferrer noopener\">THE CU+-H2O INTERACTION POTENTIAL AND ITS APPLICATION TO THE STUDY OF [CU(H2O)N]+ CLUSTERS AT DIFFERENT TEMPERATURES<\/a> \u2014 <em>J. Chem. Soc., Faraday Trans. 2 1988, 84, 693-704<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">1987<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-162 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1016\/0301-0104(87)80137-4\" target=\"_blank\" rel=\"noreferrer noopener\">A MONTE-CARLO SIMULATION OF FE-2+ AQUEOUS SOLVATION<\/a> \u2014 <em>Chemical Physics 1987, 111, 241-247<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-163 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1016\/s0040-4020(01)89963-4\" target=\"_blank\" rel=\"noreferrer noopener\">THE NUCLEOPHILIC AROMATIC PHOTOSUBSTITUTIONS OF 4,5-DINITROVERATROLE WITH AMINES &#8211; PHOTOREDUCTIONS OF AROMATIC DINITROCOMPOUNDS<\/a> \u2014 <em>Tetrahedron 1987, 43, 351-360<\/em><\/p>\n\n\n\n<h3 class=\"wp-block-heading alignwide has-text-color\" style=\"color:#008037;margin-top:1.75em;margin-bottom:0.25em;font-size:22px\">1986<\/h3>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-164 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/qua.560300509\" target=\"_blank\" rel=\"noreferrer noopener\">AN INTERMOLECULAR POTENTIAL FUNCTION FOR THE FE(II)-H2O SYSTEM FROM ABINITIO CALCULATIONS<\/a> \u2014 <em>Int J of Quantum Chemistry 1986, 30, 663-670<\/em><\/p>\n\n\n\n<p class=\"alignwide has-link-color wp-elements-165 wp-block-paragraph\" style=\"border-bottom-color:#d5ddd8;border-bottom-style:solid;border-bottom-width:1px;margin-top:0;margin-bottom:0;padding-top:0.7em;padding-bottom:0.7em;font-size:16px;line-height:1.55\"><a href=\"https:\/\/doi.org\/10.1002\/qua.560290532\" target=\"_blank\" rel=\"noreferrer noopener\">THEORETICAL-STUDY OF SEVERAL FE(H2O)N2+ CLUSTERS AT DIFFERENT TEMPERATURES<\/a> \u2014 <em>Int J of Quantum Chemistry 1986, 29, 1373-1382<\/em><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Catedr\u00e0tica \u00b7 Investigadora principal &nbsp;&nbsp;&nbsp;&nbsp; \u00c0ngels Gonz\u00e1lez Lafont va ser doctora en Ci\u00e8ncies Qu\u00edmiques per la Universitat Aut\u00f2noma de Barcelona (UAB) l&#8217;any 1989 i professora d&#8217;universitari a la UAB l&#8217;any 1992. Catedr\u00e0tica de Qu\u00edmica F\u00edsica a la UAB des de 2011. Directora de 20 Tesis Doctorals (+1 en curs), inclosa una amb Doctorat Industrial en [&hellip;]<\/p>\n","protected":false},"author":2580,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-117","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/wp-json\/wp\/v2\/pages\/117","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/webs.uab.cat\/molbiomed\/wp-json\/wp\/v2\/users\/2580"}],"replies":[{"embeddable":true,"href":"https:\/\/webs.uab.cat\/molbiomed\/wp-json\/wp\/v2\/comments?post=117"}],"version-history":[{"count":29,"href":"https:\/\/webs.uab.cat\/molbiomed\/wp-json\/wp\/v2\/pages\/117\/revisions"}],"predecessor-version":[{"id":3584,"href":"https:\/\/webs.uab.cat\/molbiomed\/wp-json\/wp\/v2\/pages\/117\/revisions\/3584"}],"wp:attachment":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/wp-json\/wp\/v2\/media?parent=117"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}