List of works - Mireia Garcia-Viloca

A Molecular Dynamics Simulation of the Binding Modes ofd-Glutamate andd-Glutamine to Glutamate Racemase

article

A QM/MM Exploration of the Potential Energy Surface of Pyruvate to Lactate Transformation Catalyzed by LDH. Improving the Accuracy of Semiempirical Descriptions

scientific article published on 01 July 2005

A QM/MM study of Kemptide phosphorylation catalyzed by protein kinase A. The role of Asp166 as a general acid/base catalyst

scientific article published on 23 December 2014

A QM/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant.

scientific article published on 17 August 2014

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.

scientific article

A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase

scientific article published on 01 December 2006

Comparative study of the prereactive protein kinase A Michaelis complex with kemptide substrate

scientific article published on 01 October 2007

Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase.

scientific article published on February 2009

Dynamics of an enzymatic substitution reaction in haloalkane dehalogenase.

scientific article published on February 2004

Enzyme dynamics and tunneling enhanced by compression in the hydrogen abstraction catalyzed by soybean lipoxygenase-1

scientific article published on 01 December 2006

How the substrate D-glutamate drives the catalytic action of Bacillus subtilis glutamate racemase.

scientific article published in March 2009

Importance of substrate and cofactor polarization in the active site of dihydrofolate reductase

scientific article published in March 2003

Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force

article

Influence of the enzyme phosphorylation state and the substrate on PKA enzyme dynamics.

scientific article published on 17 November 2011

New insights into the reaction mechanism catalyzed by the glutamate racemase enzyme: pH titration curves and classical molecular dynamics simulations

scientific article published on 08 February 2007

Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductase.

scientific article published on October 2005

On the ionization state of the substrate in the active site of glutamate racemase. A QM/MM study about the importance of being zwitterionic.

scientific article published in January 2006

Path Integral Simulations of Proton Transfer Reactions in Aqueous Solution Using Combined QM/MM Potentials.

scientific article published on March 2006

Sensitivity of molecular dynamics simulations to the choice of the X-ray structure used to model an enzymatic reaction

scientific article published on September 2004

Theoretical Analysis of the Catalytic Mechanism of Helicobacter pylori Glutamate Racemase ⬇️

scientific article published on 05 October 2012

Understanding how cAMP-dependent protein kinase can catalyze phosphoryl transfer in the presence of Ca2+ and Sr2+: a QM/MM study.

scientific article published on 5 April 2017

List of works by Mireia Garcia-Viloca