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Vicent Moliner
Vicent Moliner
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Theoretical insights in enzyme catalysis
S Martí, M Roca, J Andrés, V Moliner, E Silla, I Tuñón, J Bertrán
Chemical Society Reviews 33 (2), 98-107, 2004
1602004
Transition-state structural refinement with GRACE and CHARMM: Flexible QM/MM modelling for lactate dehydrogenase
AJ Turner, V Moliner, IH Williams
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1 (6), 1323-1331, 1999
1521999
Improving the QM/MM description of chemical processes: A dual level strategy to explore the potential energy surface in very large systems
S Martí, V Moliner, I Tuñón
Journal of chemical theory and computation 1 (5), 1008-1016, 2005
1392005
Unraveling the role of protein dynamics in dihydrofolate reductase catalysis
LYP Luk, J Javier Ruiz-Pernia, WM Dawson, M Roca, EJ Loveridge, ...
Proceedings of the National Academy of Sciences 110 (41), 16344-16349, 2013
1302013
Hybrid QM/MM potentials of mean force with interpolated corrections
JJ Ruiz-Pernía, E Silla, I Tuñón, S Martí, V Moliner
The Journal of Physical Chemistry B 108 (24), 8427-8433, 2004
1132004
A hybrid potential reaction path and free energy study of the chorismate mutase reaction
S Martí, J Andres, V Moliner, E Silla, I Tuñón, J Bertran, MJ Field
Journal of the American Chemical Society 123 (8), 1709-1712, 2001
1002001
Theoretical Modeling of Enzyme Catalytic Power:  Analysis of “Cratic” and Electrostatic Factors in Catechol O-Methyltransferase
M Roca, S Martí, J Andrés, V Moliner, I Tuñón, J Bertrán, IH Williams
Journal of the American Chemical Society 125 (25), 7726-7737, 2003
992003
Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 M pro by QM/MM computational methods
K Świderek, V Moliner
Chemical Science 11 (39), 10626-10630, 2020
962020
Catalytic mechanism of dihydrofolate reductase enzyme. A combined quantum-mechanical/molecular-mechanical characterization of transition state structure for the hydride …
R Castillo, J Andres, V Moliner
Journal of the American Chemical Society 121 (51), 12140-12147, 1999
901999
Temperature dependence of the kinetic isotope effects in thymidylate synthase. A theoretical study
N Kanaan, S Ferrer, S Martí, M Garcia-Viloca, A Kohen, V Moliner
Journal of the American Chemical Society 133 (17), 6692-6702, 2011
752011
Coupling between Protein and Reaction Dynamics in Enzymatic Processes:  Application of Grote−Hynes Theory to Catechol O-Methyltransferase
M Roca, V Moliner, I Tuñón, JT Hynes
Journal of the American Chemical Society 128 (18), 6186-6193, 2006
702006
Preorganization and reorganization as related factors in enzyme catalysis: the chorismate mutase case
S Martí, J Andrés, V Moliner, E Silla, I Tuñón, J Bertrán
Chemistry–A European Journal 9 (4), 984-991, 2003
692003
Dynamic effects on reaction rates in a Michael addition catalyzed by chalcone isomerase. Beyond the frozen environment approach
JJ Ruiz-Pernía, I Tuñón, V Moliner, JT Hynes, M Roca
Journal of the American Chemical Society 130 (23), 7477-7488, 2008
682008
Transition structure selectivity in enzyme catalysis: a QM/MM study of chorismate mutase
S Martí, J Andrés, V Moliner, E Silla, I Tuñón, J Bertrán
Theoretical Chemistry Accounts 105 (3), 207-212, 2001
682001
Promiscuity in alkaline phosphatase superfamily. Unraveling evolution through molecular simulations
V Lopez-Canut, M Roca, J Bertran, V Moliner, I Tunon
Journal of the American Chemical Society 133 (31), 12050-12062, 2011
652011
A QM/MM study of the conformational equilibria in the chorismate mutase active site. The role of the enzymatic deformation energy contribution
S Marti, J Andres, V Moliner, E Silla, I Tunon, J Bertran
The Journal of Physical Chemistry B 104 (47), 11308-11315, 2000
652000
Theoretical study of phosphodiester hydrolysis in nucleotide pyrophosphatase/phosphodiesterase. Environmental effects on the reaction mechanism
V Lopez-Canut, M Roca, J Bertran, V Moliner, I Tunon
Journal of the American Chemical Society 132 (20), 6955-6963, 2010
642010
QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesis
GD Ruggiero, IH Williams, M Roca, V Moliner, I Tuñón
Journal of the American Chemical Society 126 (28), 8634-8635, 2004
642004
Increased Dynamic Effects in a Catalytically Compromised Variant of Escherichia coli Dihydrofolate Reductase
JJ Ruiz-Pernia, LYP Luk, R García-Meseguer, S Martí, EJ Loveridge, ...
Journal of the American Chemical Society 135 (49), 18689-18696, 2013
632013
A density functional study of flavonoid compounds with anti-HIV activity
J Lameira, CN Alves, V Moliner, E Silla
European journal of medicinal chemistry 41 (5), 616-623, 2006
612006
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