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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

artículo científico publicado en 2005

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

artículo científico publicado en 2014

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

artículo científico publicado en 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.

artículo científico publicado en 2010

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

artículo científico publicado en 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.

artículo científico publicado en 2009

Dynamics of an enzymatic substitution reaction in haloalkane dehalogenase.

artículo científico publicado en 2004

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

artículo científico publicado en 2006

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

artículo científico publicado en 2009

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

artículo científico publicado en 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.

artículo científico publicado en 2011

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

artículo científico publicado en 2007

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

artículo científico publicado en 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.

artículo científico publicado en 2006

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

artículo científico publicado en 2006

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

artículo científico publicado en 2004

Theoretical analysis of the catalytic mechanism of Helicobacter pylori glutamate racemase

artículo científico publicado en 2012

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

artículo científico publicado en 2017

Lista de obras de

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

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

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

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

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

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

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

Dynamics of an enzymatic substitution reaction in haloalkane dehalogenase.

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

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

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

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

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

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

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

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

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

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

Theoretical analysis of the catalytic mechanism of Helicobacter pylori glutamate racemase

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