| 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 | 195 | 2004 |
| 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 | 171 | 2020 |
| 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 | 151 | 1999 |
| 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 | 149 | 2013 |
| 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 | 141 | 2005 |
| 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 | 126 | 2004 |
| Mechanism of inhibition of SARS-CoV-2 M pro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity K Arafet, N Serrano-Aparicio, A Lodola, AJ Mulholland, FV González, ... Chemical Science 12 (4), 1433-1444, 2021 | 121 | 2021 |
| 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 | 103 | 2001 |
| 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 | 99 | 2003 |
| 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 | 97 | 1999 |
| QM/MM study of the enzymatic biodegradation mechanism of polyethylene terephthalate S Boneta, K Arafet, V Moliner Journal of Chemical Information and Modeling 61 (6), 3041-3051, 2021 | 85 | 2021 |
| 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 | 81 | 2011 |
| 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 | 80 | 2003 |
| 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 | 75 | 2001 |
| Dynamic and electrostatic effects on the reaction catalyzed by HIV-1 protease A Krzeminska, V Moliner, K Swiderek Journal of the American Chemical Society 138 (50), 16283-16298, 2016 | 74 | 2016 |
| 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 | 74 | 2011 |
| Discovery of SARS-CoV-2 M pro peptide inhibitors from modelling substrate and ligand binding HTH Chan, MA Moesser, RK Walters, TR Malla, RM Twidale, T John, ... Chemical science 12 (41), 13686-13703, 2021 | 71 | 2021 |
| 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 | 71 | 2006 |
| 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 | 70 | 2008 |
| 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 | 69 | 2013 |
Iñaki TuñónUniversidad de Valenciaایمیل تأیید شده در uv.es