{"id":287,"date":"2023-02-28T22:34:25","date_gmt":"2023-02-28T20:34:25","guid":{"rendered":"https:\/\/webs.uab.cat\/dmrqb\/mireia-garcia-viloca\/"},"modified":"2026-10-13T11:17:40","modified_gmt":"2026-10-13T09:17:40","slug":"mireia-garcia-viloca","status":"publish","type":"page","link":"https:\/\/webs.uab.cat\/molbiomed\/en\/mireia-garcia-viloca\/","title":{"rendered":"Mireia Garcia Viloca"},"content":{"rendered":"\n
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Associate Professor<\/p>\n\n\n\n

\"ORCID\"<\/a>    \"ResearchGate\"<\/a><\/p>\n<\/div>\n\n\n\n

Mireia Garcia Viloca<\/strong> was born in Barcelona in 1972. Graduated in Chemical Sciences and PhD in Chemical Sciences from the Universitat Aut\u00f2noma de Barcelona (UAB) in 1995 and 2000, respectively. From 2001 to 2003, she was able to work as a postdoctoral researcher with a Fulbright Foundation grant at the University of Minnesota under the direction of Dr. Jiali Gao. In 2003 she was able to join the Institute of Biotechnology and Biomedicine (IBB, UAB) as a Ram\u00f3n y Cajal Researcher until 2007 when she was hired as an Associate Professor (Agregada) in the Department of Chemistry. That same year, ANEP awarded him the award for outstanding scientific career. Finally, in 2010 I obtained the position of Associate Professor (Titular) at the UAB. Throughout her years as a researcher, she has directed 5 doctoral theses and published 55 scientific papers in international journals.<\/p>\n\n\n\n

His research was the beginning of Theoretical Chemistry applied to biological systems in the research group. She was the first to describe a QM\/MM model for an enzymatic reaction at the UAB. Upon joining the IBB, he began to study complex enzymatic reactions regulating cellular metabolism. The study focused on the study of protein kinases with significant relevance in many diseases such as diabetes and cancer. Currently, he works in one of the main lines of the research group, studying the activation mechanism of the inflammatory resolution processes activated by the LGR6 receptor.<\/p>\n<\/div>\n<\/div>\n<\/div><\/div>\n\n\n\n

Latest publications<\/h2>\n\n\n\n
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Protein Science 2026, 35, e70625<\/p>\n<\/div>\n\n\n\n

Omega\u20103 DHA as a blank canvas: A molecular approximation to how lipid mediators modulate LGR6 in inflammation resolution<\/h3>\n\n\n\n
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ACS Omega 2022, 7, 25186-25199<\/p>\n<\/div>\n\n\n\n

Molecular Insights into the Regulation of 3-Phosphoinositide-Dependent Protein Kinase 1: Modeling the Interaction between the Kinase and the Pleckstrin Homology Domains<\/h3>\n\n\n\n
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Phys. Chem. Chem. Phys. 2017, 19, 10377-10394<\/p>\n<\/div>\n\n\n\n

Understanding how cAMP-dependent protein kinase can catalyze phosphoryl transfer in the presence of Ca2+ and Sr2+: a QM\/MM study<\/h3>\n\n\n\n
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Read the article \u2192<\/a><\/div>\n<\/div>\n<\/div>\n<\/div>\n\n\n\n

All publications 59 articles<\/span><\/h2>\n\n\n\n

See all the group’s publications \u2192<\/a><\/p>\n\n\n\n

2026<\/h3>\n\n\n\n

Omega\u20103 DHA as a blank canvas: A molecular approximation to how lipid mediators modulate LGR6 in inflammation resolution<\/a> \u2014 Protein Science 2026, 35, e70625<\/em><\/p>\n\n\n\n

2022<\/h3>\n\n\n\n

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 ACS Omega 2022, 7, 25186-25199<\/em><\/p>\n\n\n\n

2017<\/h3>\n\n\n\n

Understanding how cAMP-dependent protein kinase can catalyze phosphoryl transfer in the presence of Ca2+ and Sr2+: a QM\/MM study<\/a> \u2014 Phys. Chem. Chem. Phys. 2017, 19, 10377-10394<\/em><\/p>\n\n\n\n

2015<\/h3>\n\n\n\n

A QM\/MM study of Kemptide phosphorylation catalyzed by protein kinase A. The role of Asp166 as a general acid\/base catalyst<\/a> \u2014 Phys. Chem. Chem. Phys. 2015, 17, 3497-3511<\/em><\/p>\n\n\n\n

SP20 Phosphorylation Reaction Catalyzed by Protein Kinase A: QM\/MM Calculations Based on Recently Determined Crystallographic Structures<\/a> \u2014 ACS Catal. 2015, 5, 4897-4912<\/em><\/p>\n\n\n\n

2014<\/h3>\n\n\n\n

A QM\/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant<\/a> \u2014 J Comput Aided Mol Des 2014, 28, 1077-1091<\/em><\/p>\n\n\n\n

Com ajuden els \u00e0toms a aprendre qu\u00edmica i quines dificultats generen? \u2014 Educaci\u00f3 Qu\u00edmica 2014<\/em><\/p>\n\n\n\n

2012<\/h3>\n\n\n\n

Influence of the enzyme phosphorylation state and the substrate on PKA enzyme dynamics<\/a> \u2014 Biophysical Chemistry 2012, 161, 17-28<\/em><\/p>\n\n\n\n

Theoretical Analysis of the Catalytic Mechanism of Helicobacter pylori Glutamate Racemase<\/a> \u2014 J. Phys. Chem. B 2012, 116, 12406-12414<\/em><\/p>\n\n\n\n

Theoretical Study of the Mechanism of the Hydride Transfer between Ferredoxin-NADP(+) Reductase and NADP(+): The Role of Tyr303<\/a> \u2014 J. Am. Chem. Soc. 2012, 134, 20544-20553<\/em><\/p>\n\n\n\n

2011<\/h3>\n\n\n\n

Temperature dependence of the kinetic isotope effects in thymidylate synthase. a theoretical study<\/a> \u2014 J. Am. Chem. Soc. 2011, 133, 6692-6702<\/em><\/p>\n\n\n\n

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 Phys. Chem. Chem. Phys. 2011, 13, 530-539<\/em><\/p>\n\n\n\n

2010<\/h3>\n\n\n\n

The 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 \u2014 Journal of Physical Chemistry B 2010<\/em><\/p>\n\n\n\n

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 J. Phys. Chem. B 2010, 114, 3368-3379<\/em><\/p>\n\n\n\n

2009<\/h3>\n\n\n\n

Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase<\/a> \u2014 J. Am. Chem. Soc. 2009, 131, 2687-2698<\/em><\/p>\n\n\n\n

Benchmark calculations on models of the phosphoryl transfer reaction catalyzed by protein kinase A<\/a> \u2014 Theor Chem Acc 2009, 124, 197-215<\/em><\/p>\n\n\n\n

How the Substrate D-Glutamate Drives the Catalytic Action of Bacillus subtilis Glutamate Racemase<\/a> \u2014 J. Am. Chem. Soc. 2009, 131, 3509-3521<\/em><\/p>\n\n\n\n

2007<\/h3>\n\n\n\n

Comparative study of the prereactive protein kinase A Michaelis complex with Kemptide substrate<\/a> \u2014 J Comput Aided Mol Des 2007, 21, 603-615<\/em><\/p>\n\n\n\n

New insights into the reaction mechanism catalyzed by the glutamate racemase enzyme: PH titration curves and classical molecular dynamics simulations<\/a> \u2014 J. Phys. Chem. B 2007, 111, 2385-2397<\/em><\/p>\n\n\n\n

PHYS 303-Using statistical mechanics with quantum mechanics for enzymes and nanoparticles \u2014 Abstracts of Papers of the American Chemical Society 2007<\/em><\/p>\n\n\n\n

2006<\/h3>\n\n\n\n

Path integral simulations of proton transfer reactions in aqueous solution using combined QM\/MM potentials<\/a> \u2014 J. Chem. Theory Comput. 2006, 2, 236-245<\/em><\/p>\n\n\n\n

A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase<\/a> \u2014 J. Am. Chem. Soc. 2006, 128, 16851-16863<\/em><\/p>\n\n\n\n

Enzyme dynamics and tunneling enhanced by compression in the hydrogen abstraction catalyzed by soybean lipoxygenase-1<\/a> \u2014 J. Phys. Chem. B 2006, 110, 24708-24719<\/em><\/p>\n\n\n\n

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 J. Phys. Chem. A 2006, 110, 717-725<\/em><\/p>\n\n\n\n

2005<\/h3>\n\n\n\n

Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductase<\/a> \u2014 J. Am. Chem. Soc. 2005, 127, 14879-14886<\/em><\/p>\n\n\n\n

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 J. Chem. Theory Comput. 2005, 1, 750-761<\/em><\/p>\n\n\n\n

A molecular dynamics simulation of the binding modes of D-glutamate and D-Glutamine to glutamate racemase<\/a> \u2014 J. Chem. Theory Comput. 2005, 1, 737-749<\/em><\/p>\n\n\n\n

2004<\/h3>\n\n\n\n

Solvent and protein effects on the vibrational frequency shift and energy relaxation of the azide ligand in carbonic anhydrase<\/a> \u2014 J. Phys. Chem. B 2004, 108, 13501-13512<\/em><\/p>\n\n\n\n

Dynamics of an Enzymatic Substitution Reaction in Haloalkane Dehalogenase<\/a> \u2014 J. Am. Chem. Soc. 2004, 126, 1369-1376<\/em><\/p>\n\n\n\n

Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions<\/a> \u2014 Int J of Quantum Chemistry 2004, 100, 1136-1152<\/em><\/p>\n\n\n\n

Generalized Hybrid Orbital for the Treatment of Boundary Atoms in Combined QM\/MM Calculations Using the PM3 Model. \u2014 Theoretical Chemistry Accounts 2004<\/em><\/p>\n\n\n\n

How enzymes work: Analysis by modern rate theory and computer simulations.<\/a> \u2014 Science 2004, 303, 186-195<\/em><\/p>\n\n\n\n

Sensitivity of molecular dynamics simulations to the choice of the X-ray structure used to model an enzymatic reaction<\/a> \u2014 Protein Science 2004, 13, 2341-2354<\/em><\/p>\n\n\n\n

Generalized hybrid orbital for the treatment of boundary atoms in combined quantum mechanical and molecular mechanical calculations using the semiempirical parameterized model 3 method<\/a> \u2014 Theor Chem Acc 2004, 111, 280-286<\/em><\/p>\n\n\n\n

2003<\/h3>\n\n\n\n

Chemical kinetics of systems with complex reaction paths: Ensemble-averaged variational transition state theory with multidimensional tunneling \u2014 Abstracts of Papers of the American Chemical Society 2003<\/em><\/p>\n\n\n\n

Free energy surface, reaction paths, and kinetic isotope effect of short-chain Acyl-CoA dehydrogenase<\/a> \u2014 J. Phys. Chem. B 2003, 107, 9567-9578<\/em><\/p>\n\n\n\n

Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects<\/a> \u2014 J Comput Chem 2003, 24, 177-190<\/em><\/p>\n\n\n\n

Importance of substrate and cofactor polarization in the active site of dihydrofolate reductase<\/a> \u2014 Journal of Molecular Biology 2003, 327, 549-560<\/em><\/p>\n\n\n\n

Reaction-path energetics and kinetics of the hydride transfer reaction catalyzed by dihydrofolate reductase<\/a> \u2014 Biochemistry 2003, 42, 13558-13575<\/em><\/p>\n\n\n\n

Semiempirical QM\/MM potential with simple valence bond (SVB) for enzyme reactions. Application to the nucleophilic addition reaction in haloalkane dehalogenase<\/a> \u2014 Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2003, 109, 133-139<\/em><\/p>\n\n\n\n

2002<\/h3>\n\n\n\n

Quantum Dynamics of Hydride Transfer Catalyzed by Bimetallic Electrophilic Catalysis: Synchronous Motion of Mg2+ and H- in Xylose Isomerase<\/a> \u2014 J. Am. Chem. Soc. 2002, 124, 7268-7269<\/em><\/p>\n\n\n\n

The Incorporation of Quantum Effects in Enzyme Kinetics Modeling<\/a> \u2014 Acc. Chem. Res. 2002, 35, 341-349<\/em><\/p>\n\n\n\n

On the modulation of the substrate activity for the racemization catalyzed by mandelate racemase enzyme. A QM\/MM study<\/a> \u2014 Phys. Chem. Chem. Phys. 2002, 4, 5365-5371<\/em><\/p>\n\n\n\n

The search for stationary points on a quantum mechanical\/molecular mechanical potential-energy surface<\/a> \u2014 Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2002, 107, 147-153<\/em><\/p>\n\n\n\n

Calculation of solvation energies and enzyme dynamics for carbohydrates \u2014 Abstracts of Papers American Chemical Society 2002<\/em><\/p>\n\n\n\n

Dynamics, pathways, and tunneling in enzymatic reactions: A modern perspective of enzyme action \u2014 Abstracts of Papers American Chemical Society 2002<\/em><\/p>\n\n\n\n

Ensemble-averaged variational transition state theory with multidimensional tunneling \u2014 Abstracts of Papers American Chemical Society 2002<\/em><\/p>\n\n\n\n

2001<\/h3>\n\n\n\n

Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to liver Alcohol Dehydrogenase<\/a> \u2014 J. Phys. Chem. B 2001, 105, 11326-11340<\/em><\/p>\n\n\n\n

Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force<\/a> \u2014 The Journal of Chemical Physics 2001, 114, 9953-9958<\/em><\/p>\n\n\n\n

The 1H NMR chemical shift for the hydroxy proton of 4-(dimethylamino)-2′-hydroxychalcone in chloroform: A theoretical approach to its inverse dependence on the temperature \u2014 Org. Lett. 2001<\/em><\/p>\n\n\n\n

A QM\/MM study of the racemization of vinylglycolate catalyzed by mandelate racemase enzyme<\/a> \u2014 J. Am. Chem. Soc. 2001, 123, 709-721<\/em><\/p>\n\n\n\n

The H-1 NMR chemical shift for the hydroxy proton of 4-(dimethylamino)-2 ‘-hydroxychalcone in chloroform: A theoretical approach to its inverse dependence on the temperature<\/a> \u2014 Org. Lett. 2001, 3, 589-592<\/em><\/p>\n\n\n\n

Quantum dynamics study of hydride transfer reaction in xylose isomerase \u2014 Abstracts of Papers American Chemical Society 2001<\/em><\/p>\n\n\n\n

1999<\/h3>\n\n\n\n

Molecular Dynamics Simulations Can Reproduce the Subtle Differences in NADP and NHDP Binding to Isocitrate Dehydrogenase<\/a> \u2014 Int. J. Quant. Chem. 1999, 75, 231-243<\/em><\/p>\n\n\n\n

Asymmetry of the hydrogen bond of hydrogen phthalate anion in solution. A QM\/MM study<\/a> \u2014 J. Am. Chem. Soc. 1999, 121, 9198-9207<\/em><\/p>\n\n\n\n

1998<\/h3>\n\n\n\n

Temperature dependence of proton NMR chemical shift as a criterion to identify low-barrier hydrogen bonds<\/a> \u2014 J. Am. Chem. Soc. 1998, 120, 10203-10209<\/em><\/p>\n\n\n\n

1997<\/h3>\n\n\n\n

Is an extremely low-field proton signal in the NMR spectrum conclusive evidence for a low-barrier hydrogen bond?<\/a> \u2014 J. Phys. Chem. A 1997, 101, 8727-8733<\/em><\/p>\n\n\n\n

On pK(a) matching as a requirement to form a low-barrier hydrogen bond. A theoretical study in gas phase<\/a> \u2014 J. Phys. Chem. A 1997, 101, 3880-3886<\/em><\/p>\n\n\n\n

Theoretical study of the low-barrier hydrogen bond in the hydrogen maleate anion in the gas phase. Comparison with normal hydrogen bonds<\/a> \u2014 J. Am. Chem. Soc. 1997, 119, 1081-1086<\/em><\/p>\n","protected":false},"excerpt":{"rendered":"

Associate Professor      Mireia Garcia Viloca was born in Barcelona in 1972. Graduated in Chemical Sciences and PhD in Chemical Sciences from the Universitat Aut\u00f2noma de Barcelona (UAB) in 1995 and 2000, respectively. From 2001 to 2003, she was able to work as a postdoctoral researcher with a Fulbright Foundation grant at the University of […]<\/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-287","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/en\/wp-json\/wp\/v2\/pages\/287","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/en\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/en\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/webs.uab.cat\/molbiomed\/en\/wp-json\/wp\/v2\/users\/2580"}],"replies":[{"embeddable":true,"href":"https:\/\/webs.uab.cat\/molbiomed\/en\/wp-json\/wp\/v2\/comments?post=287"}],"version-history":[{"count":6,"href":"https:\/\/webs.uab.cat\/molbiomed\/en\/wp-json\/wp\/v2\/pages\/287\/revisions"}],"predecessor-version":[{"id":3549,"href":"https:\/\/webs.uab.cat\/molbiomed\/en\/wp-json\/wp\/v2\/pages\/287\/revisions\/3549"}],"wp:attachment":[{"href":"https:\/\/webs.uab.cat\/molbiomed\/en\/wp-json\/wp\/v2\/media?parent=287"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}