{"id":269,"date":"2023-02-28T22:34:24","date_gmt":"2023-02-28T20:34:24","guid":{"rendered":"https:\/\/webs.uab.cat\/dmrqb\/angels-gonzalez-lafont\/"},"modified":"2026-10-13T11:28:30","modified_gmt":"2026-10-13T09:28:30","slug":"angels-gonzalez-lafont","status":"publish","type":"page","link":"https:\/\/webs.uab.cat\/molbiomed\/es\/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\u00e1tica \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> fu\u00e9 doctora en Ciencias Qu\u00edmicas por la Universitat Aut\u00f2noma de Barcelona (UAB) en 1989 y profesora de universidad en la UAB en 1992. Catedr\u00e1tica de Qu\u00edmica F\u00edsica en la UAB desde 2011. Directora de 20 Tesis Doctorales (+1 en curso), incluida una con Doctorado Industrial en colaboraci\u00f3n con una empresa biotecnol\u00f3gica. Publicaci\u00f3n de 169 art\u00edculos cient\u00edficos (+4 en el \u00e1mbito de la docencia).<\/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\">Mi trayectoria cient\u00edfica empez\u00f3 en el campo de la Qu\u00edmica Atmosf\u00e9rica. Utilic\u00e9 la teor\u00eda del estado de transici\u00f3n variacional (VTST), incluidas las correcciones de t\u00fanel, para calcular las constantes de velocidad de los procesos qu\u00edmicos significativos de degradaci\u00f3n atmosf\u00e9rica iniciados por el radical OH. En 2003, mi investigaci\u00f3n evolucion\u00f3 hacia las simulaciones biomoleculares de cat\u00e1lisis enzim\u00e1tica. Empec\u00e9 a utilizar simulaciones cl\u00e1sicas de Din\u00e1mica Molecular utilizando un modelo completo de las biomol\u00e9culas con miles de \u00e1tomos y mol\u00e9culas de agua para realizar c\u00e1lculos QM\/MM para estudiar las superficies de energ\u00eda potencial de diferentes mecanismos catal\u00edticos que me han permitido tener un conocimiento extenso del comportamiento y la reactividad de las ciclooxigenasas y lipoxigenasas.<\/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\">Mis esfuerzos se centran ahora en el uso de todos mis conocimientos te\u00f3ricos de las lipoxigenasas (ALOX5, ALOX15 y ALOX12) y COX-2 junto con mi experiencia en metodolog\u00edas computacionales para modelar sistemas biomoleculares para desarrollar enfoques innovadores de Biomedicina Molecular por bloquear la pro-acci\u00f3n inflamatoria de estas enzimas y activar su funci\u00f3n para resolver los procesos inflamatorios que son la causa subyacente de la mayor\u00eda de c\u00e1nceres. El dise\u00f1o racional de nuevos inhibidores de COX-2 y ALOX5 (la mayor\u00eda de f\u00e1rmacos fotocambiables), el dise\u00f1o biocatal\u00edtico de s\u00edntesis de MaR1 y el dise\u00f1o de agonistas es el centro de la investigaci\u00f3n que hago actualmente.<\/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\">\u00daltimas publicaciones<\/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\">Leer el art\u00edculo \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\">Leer el art\u00edculo \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\">Leer el art\u00edculo \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\">Todas las publicaciones <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 art\u00edculos<\/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=\"https:\/\/webs.uab.cat\/molbiomed\/es\/publicaciones\/\">Ver todas las publicaciones del grupo \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\u00e1tica \u00b7 Investigadora principal &nbsp;&nbsp;&nbsp;&nbsp; \u00c0ngels Gonz\u00e1lez Lafont fu\u00e9 doctora en Ciencias Qu\u00edmicas por la Universitat Aut\u00f2noma de Barcelona (UAB) en 1989 y profesora de universidad en la UAB en 1992. Catedr\u00e1tica de Qu\u00edmica F\u00edsica en la UAB desde 2011. Directora de 20 Tesis Doctorales (+1 en curso), incluida una con Doctorado Industrial en colaboraci\u00f3n [&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-269","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/pages\/269","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/users\/2580"}],"replies":[{"embeddable":true,"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/comments?post=269"}],"version-history":[{"count":25,"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/pages\/269\/revisions"}],"predecessor-version":[{"id":3588,"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/pages\/269\/revisions\/3588"}],"wp:attachment":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/es\/wp-json\/wp\/v2\/media?parent=269"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}