Profesora titular de universidad
Mireia Garcia Viloca nació en Barcelona en 1972. Licenciada en Ciencias Químicas y Doctora en Ciencias Químicas por la Universitat Autònoma de Barcelona (UAB) en 1995 y 2000, respectivamente. Desde 2001 hasta 2003 pudo trabajar como investigadora postdoctoral con una beca de la Fundación Fulbright en la Universidad de Minnesota bajo la dirección del Dr. Jiali Gao. En 2003 pudo incorporarse al Instituto de Biotecnología I Biomedicina (IBB, UAB) como Investigadora Ramón y Cajal hasta 2007 cuando fue contratada como profesora Agregada en el Departamento de Química. Ese mismo año la ANEP le concedió el premio a trayectoria científica destacada. Finalmente, en 2010 consiguió la plaza de profesora titular en la UAB. A lo largo de sus años, como investigadora ha dirigido 5 tesis doctorales y ha publicado 55 trabajos científicos en revistas internacionales.
Su investigación fue el inicio de la Química Teórica aplicada a sistemas biológicos en el grupo de investigación. Fue la primera en describir un modelo QM/MM por una reacción enzimática en la UAB. Al incorporarse al IBB empezó a estudiar reacciones enzimáticas complejas reguladoras del metabolismo celular. El estudio se centró en el estudio de proteínas quinasas con relevancia significativa en muchas enfermedades como la diabetes y el cáncer. Actualmente, trabaja en una de las líneas principales del grupo de investigación, estudiando el mecanismo de activación de los procesos de resolución inflamatoria activados por el receptor LGR6.
Últimas publicaciones
Protein Science 2026, 35, e70625
Omega‐3 DHA as a blank canvas: A molecular approximation to how lipid mediators modulate LGR6 in inflammation resolution
ACS Omega 2022, 7, 25186-25199
Molecular Insights into the Regulation of 3-Phosphoinositide-Dependent Protein Kinase 1: Modeling the Interaction between the Kinase and the Pleckstrin Homology Domains
Phys. Chem. Chem. Phys. 2017, 19, 10377-10394
Understanding how cAMP-dependent protein kinase can catalyze phosphoryl transfer in the presence of Ca2+ and Sr2+: a QM/MM study
Todas las publicaciones 59 artículos
Ver todas las publicaciones del grupo →
2026
Omega‐3 DHA as a blank canvas: A molecular approximation to how lipid mediators modulate LGR6 in inflammation resolution — Protein Science 2026, 35, e70625
2022
Molecular Insights into the Regulation of 3-Phosphoinositide-Dependent Protein Kinase 1: Modeling the Interaction between the Kinase and the Pleckstrin Homology Domains — ACS Omega 2022, 7, 25186-25199
2017
Understanding how cAMP-dependent protein kinase can catalyze phosphoryl transfer in the presence of Ca2+ and Sr2+: a QM/MM study — Phys. Chem. Chem. Phys. 2017, 19, 10377-10394
2015
A QM/MM study of Kemptide phosphorylation catalyzed by protein kinase A. The role of Asp166 as a general acid/base catalyst — Phys. Chem. Chem. Phys. 2015, 17, 3497-3511
SP20 Phosphorylation Reaction Catalyzed by Protein Kinase A: QM/MM Calculations Based on Recently Determined Crystallographic Structures — ACS Catal. 2015, 5, 4897-4912
2014
A QM/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant — J Comput Aided Mol Des 2014, 28, 1077-1091
Com ajuden els àtoms a aprendre química i quines dificultats generen? — Educació Química 2014
2012
Influence of the enzyme phosphorylation state and the substrate on PKA enzyme dynamics — Biophysical Chemistry 2012, 161, 17-28
Theoretical Analysis of the Catalytic Mechanism of Helicobacter pylori Glutamate Racemase — J. Phys. Chem. B 2012, 116, 12406-12414
Theoretical Study of the Mechanism of the Hydride Transfer between Ferredoxin-NADP(+) Reductase and NADP(+): The Role of Tyr303 — J. Am. Chem. Soc. 2012, 134, 20544-20553
2011
Temperature dependence of the kinetic isotope effects in thymidylate synthase. a theoretical study — J. Am. Chem. Soc. 2011, 133, 6692-6702
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 — Phys. Chem. Chem. Phys. 2011, 13, 530-539
2010
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 — Journal of Physical Chemistry B 2010
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 — J. Phys. Chem. B 2010, 114, 3368-3379
2009
Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase — J. Am. Chem. Soc. 2009, 131, 2687-2698
Benchmark calculations on models of the phosphoryl transfer reaction catalyzed by protein kinase A — Theor Chem Acc 2009, 124, 197-215
How the Substrate D-Glutamate Drives the Catalytic Action of Bacillus subtilis Glutamate Racemase — J. Am. Chem. Soc. 2009, 131, 3509-3521
2007
Comparative study of the prereactive protein kinase A Michaelis complex with Kemptide substrate — J Comput Aided Mol Des 2007, 21, 603-615
New insights into the reaction mechanism catalyzed by the glutamate racemase enzyme: PH titration curves and classical molecular dynamics simulations — J. Phys. Chem. B 2007, 111, 2385-2397
PHYS 303-Using statistical mechanics with quantum mechanics for enzymes and nanoparticles — Abstracts of Papers of the American Chemical Society 2007
2006
Path integral simulations of proton transfer reactions in aqueous solution using combined QM/MM potentials — J. Chem. Theory Comput. 2006, 2, 236-245
A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase — J. Am. Chem. Soc. 2006, 128, 16851-16863
Enzyme dynamics and tunneling enhanced by compression in the hydrogen abstraction catalyzed by soybean lipoxygenase-1 — J. Phys. Chem. B 2006, 110, 24708-24719
On the ionization state of the substrate in the active site of glutamate racemase. A QM/MM study about the importance of being zwitterionic — J. Phys. Chem. A 2006, 110, 717-725
2005
Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductase — J. Am. Chem. Soc. 2005, 127, 14879-14886
A QM/MM exploration of the potential energy surface of pyruvate to lactate transformation catalyzed by LDH. Improving the accuracy of semiempirical descriptions — J. Chem. Theory Comput. 2005, 1, 750-761
A molecular dynamics simulation of the binding modes of D-glutamate and D-Glutamine to glutamate racemase — J. Chem. Theory Comput. 2005, 1, 737-749
2004
Solvent and protein effects on the vibrational frequency shift and energy relaxation of the azide ligand in carbonic anhydrase — J. Phys. Chem. B 2004, 108, 13501-13512
Dynamics of an Enzymatic Substitution Reaction in Haloalkane Dehalogenase — J. Am. Chem. Soc. 2004, 126, 1369-1376
Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions — Int J of Quantum Chemistry 2004, 100, 1136-1152
Generalized Hybrid Orbital for the Treatment of Boundary Atoms in Combined QM/MM Calculations Using the PM3 Model. — Theoretical Chemistry Accounts 2004
How enzymes work: Analysis by modern rate theory and computer simulations. — Science 2004, 303, 186-195
Sensitivity of molecular dynamics simulations to the choice of the X-ray structure used to model an enzymatic reaction — Protein Science 2004, 13, 2341-2354
Generalized hybrid orbital for the treatment of boundary atoms in combined quantum mechanical and molecular mechanical calculations using the semiempirical parameterized model 3 method — Theor Chem Acc 2004, 111, 280-286
2003
Chemical kinetics of systems with complex reaction paths: Ensemble-averaged variational transition state theory with multidimensional tunneling — Abstracts of Papers of the American Chemical Society 2003
Free energy surface, reaction paths, and kinetic isotope effect of short-chain Acyl-CoA dehydrogenase — J. Phys. Chem. B 2003, 107, 9567-9578
Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects — J Comput Chem 2003, 24, 177-190
Importance of substrate and cofactor polarization in the active site of dihydrofolate reductase — Journal of Molecular Biology 2003, 327, 549-560
Reaction-path energetics and kinetics of the hydride transfer reaction catalyzed by dihydrofolate reductase — Biochemistry 2003, 42, 13558-13575
Semiempirical QM/MM potential with simple valence bond (SVB) for enzyme reactions. Application to the nucleophilic addition reaction in haloalkane dehalogenase — Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2003, 109, 133-139
2002
Quantum Dynamics of Hydride Transfer Catalyzed by Bimetallic Electrophilic Catalysis: Synchronous Motion of Mg2+ and H- in Xylose Isomerase — J. Am. Chem. Soc. 2002, 124, 7268-7269
The Incorporation of Quantum Effects in Enzyme Kinetics Modeling — Acc. Chem. Res. 2002, 35, 341-349
On the modulation of the substrate activity for the racemization catalyzed by mandelate racemase enzyme. A QM/MM study — Phys. Chem. Chem. Phys. 2002, 4, 5365-5371
The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface — Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2002, 107, 147-153
Calculation of solvation energies and enzyme dynamics for carbohydrates — Abstracts of Papers American Chemical Society 2002
Dynamics, pathways, and tunneling in enzymatic reactions: A modern perspective of enzyme action — Abstracts of Papers American Chemical Society 2002
Ensemble-averaged variational transition state theory with multidimensional tunneling — Abstracts of Papers American Chemical Society 2002
2001
Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to liver Alcohol Dehydrogenase — J. Phys. Chem. B 2001, 105, 11326-11340
Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force — The Journal of Chemical Physics 2001, 114, 9953-9958
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 — Org. Lett. 2001
A QM/MM study of the racemization of vinylglycolate catalyzed by mandelate racemase enzyme — J. Am. Chem. Soc. 2001, 123, 709-721
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 — Org. Lett. 2001, 3, 589-592
Quantum dynamics study of hydride transfer reaction in xylose isomerase — Abstracts of Papers American Chemical Society 2001
1999
Molecular Dynamics Simulations Can Reproduce the Subtle Differences in NADP and NHDP Binding to Isocitrate Dehydrogenase — Int. J. Quant. Chem. 1999, 75, 231-243
Asymmetry of the hydrogen bond of hydrogen phthalate anion in solution. A QM/MM study — J. Am. Chem. Soc. 1999, 121, 9198-9207
1998
Temperature dependence of proton NMR chemical shift as a criterion to identify low-barrier hydrogen bonds — J. Am. Chem. Soc. 1998, 120, 10203-10209
1997
Is an extremely low-field proton signal in the NMR spectrum conclusive evidence for a low-barrier hydrogen bond? — J. Phys. Chem. A 1997, 101, 8727-8733
On pK(a) matching as a requirement to form a low-barrier hydrogen bond. A theoretical study in gas phase — J. Phys. Chem. A 1997, 101, 3880-3886
Theoretical study of the low-barrier hydrogen bond in the hydrogen maleate anion in the gas phase. Comparison with normal hydrogen bonds — J. Am. Chem. Soc. 1997, 119, 1081-1086