Vicent Moliner
Vicent Moliner
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TítuloCitado porAño
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
1451999
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
1382004
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
1132005
Unraveling the role of protein dynamics in dihydrofolate reductase catalysis
LYP Luk, JJ Ruiz-Pernía, WM Dawson, M Roca, EJ Loveridge, ...
Proceedings of the National Academy of Sciences 110 (41), 16344-16349, 2013
932013
A hybrid potential reaction path and free energy study of the chorismate mutase reaction
S Martí, J Andres, V Moliner, E Silla, I Tunon, J Bertran, MJ Field
Journal of the American Chemical Society 123 (8), 1709-1712, 2001
902001
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
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
882003
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
862004
Temperature dependence of the kinetic isotope effects in thymidylate synthase. A theoretical study
N Kanaan, S Ferrer, S Marti, M Garcia-Viloca, A Kohen, V Moliner
Journal of the American Chemical Society 133 (17), 6692-6702, 2011
652011
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
632001
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
612003
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
602008
A QM/MM study of the conformational equilibria in the chorismate mutase active site. The role of the enzymatic deformation energy contribution
S Martí, J Andrés, V Moliner, E Silla, I Tuñón, J Bertrán
The Journal of Physical Chemistry B 104 (47), 11308-11315, 2000
602000
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
562006
Promiscuity in alkaline phosphatase superfamily. Unraveling evolution through molecular simulations
V López-Canut, M Roca, J Bertran, V Moliner, I Tunon
Journal of the American Chemical Society 133 (31), 12050-12062, 2011
552011
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
542006
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
522013
Theoretical study of phosphodiester hydrolysis in nucleotide pyrophosphatase/phosphodiesterase. Environmental effects on the reaction mechanism
V López-Canut, M Roca, J Bertrán, V Moliner, I Tuñón
Journal of the American Chemical Society 132 (20), 6955-6963, 2010
522010
Theoretical study of the gas phase decomposition of glycolic, lactic, and 2-hydroxyisobutyric acids
LR Domingo, J Andres, V Moliner, VS Safont
Journal of the American Chemical Society 119 (27), 6415-6422, 1997
521997
A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase
S Ferrer, I Tuñón, S Martí, V Moliner, M Garcia-Viloca, À González-Lafont, ...
Journal of the American Chemical Society 128 (51), 16851-16863, 2006
512006
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