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Sergio Martí
Sergio Martí
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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
1732004
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
1412005
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
1012001
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
1002003
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
762011
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
742003
Hybrid quantum mechanics/molecular mechanics simulations with two-dimensional interpolated corrections: application to enzymatic processes
JJ Ruiz-Pernía, E Silla, I Tuñón, S Martí
The Journal of Physical Chemistry B 110 (35), 17663-17670, 2006
712006
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, 207-212, 2001
682001
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
642000
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
Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates
R García-Meseguer, S Martí, JJ Ruiz-Pernía, V Moliner, I Tuñón
Nature Chemistry 5 (7), 566-571, 2013
622013
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
572006
A theoretical study of the catalytic mechanism of formate dehydrogenase
R Castillo, M Oliva, S Marti, V Moliner
The Journal of Physical Chemistry B 112 (32), 10012-10022, 2008
532008
Theoretical modeling of the reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase
V Lopez-Canut, S Marti, J Bertran, V Moliner, I Tunon
The Journal of Physical Chemistry B 113 (22), 7816-7824, 2009
512009
A comparative study of Claisen and Cope rearrangements catalyzed by chorismate mutase. An insight into enzymatic efficiency: transition state stabilization or substrate …
S Martí, J Andrés, V Moliner, E Silla, I Tuñón, J Bertrán
Journal of the American Chemical Society 126 (1), 311-319, 2004
502004
Protein conformational landscapes and catalysis. Influence of active site conformations in the reaction catalyzed by L-lactate dehydrogenase
K Swiderek, I Tunon, S Marti, V Moliner
ACS catalysis 5 (2), 1172-1185, 2015
482015
Computational design of biological catalysts
S Martí, J Andres, V Moliner, E Silla, I Tunon, J Bertrán
Chemical Society Reviews 37 (12), 2634-2643, 2008
482008
A quantum mechanics/molecular mechanics study of the catalytic mechanism of the thymidylate synthase
N Kanaan, S Martí, V Moliner, A Kohen
Biochemistry 46 (12), 3704-3713, 2007
452007
A Quantum Mechanics/Molecular Mechanics Study of the Protein–Ligand Interaction for Inhibitors of HIV‐1 Integrase
CN Alves, S Martí, R Castillo, J Andrés, V Moliner, I Tunon, E Silla
Chemistry–A European Journal 13 (27), 7715-7724, 2007
442007
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