| GEPOL: An improved description of molecular surfaces. III. A new algorithm for the computation of a solvent‐excluding surface JL Pascual‐ahuir, E Silla, I Tunon Journal of Computational Chemistry 15 (10), 1127-1138, 1994 | 1066 | 1994 |
| GEPOL: An improved description of molecular surfaces II. Computing the molecular area and volume E Silla, I Tunon, JL Pascual‐Ahuir Journal of computational chemistry 12 (9), 1077-1088, 1991 | 337 | 1991 |
| 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 | 194 | 2004 |
| Why is glycine a zwitterion in aqueous solution? A theoretical study of solvent stabilising factors FR Tortonda, JL Pascual-Ahuir, E Silla, I Tunon Chemical physics letters 260 (1-2), 21-26, 1996 | 186 | 1996 |
| A coupled density functional‐molecular mechanics Monte Carlo simulation method: The water molecule in liquid water I Tuñón, MTC Martins‐Costa, C Millot, MF Ruiz‐López, JL Rivail Journal of computational chemistry 17 (1), 19-29, 1996 | 160 | 1996 |
| 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 |
| Unraveling the SARS-CoV-2 main protease mechanism using multiscale methods CA Ramos-Guzmán, JJ Ruiz-Pernía, I Tuñón ACS catalysis 10 (21), 12544-12554, 2020 | 131 | 2020 |
| 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 |
| Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials. I. Proton transfer in … I Tuñón, MTC Martins-Costa, C Millot, MF Ruiz-López The Journal of chemical physics 106 (9), 3633-3642, 1997 | 122 | 1997 |
| Molecular surface area and hydrophobic effect I Tuсуn, E Silla, JL Pascual-Ahuir Protein Engineering, Design and Selection 5 (8), 715-716, 1992 | 115 | 1992 |
| The mechanism of formamide hydrolysis in water from ab initio calculations and simulations L Gorb, A Asensio, I Tuñón, MF Ruiz‐López Chemistry–A European Journal 11 (22), 6743-6753, 2005 | 112 | 2005 |
| Hydroxide ion in liquid water: Structure, energetics, and proton transfer using a mixed discrete-continuum ab initio model I Tunon, D Rinaldi, MF Ruiz-Lopez, JL Rivail The Journal of Physical Chemistry 99 (11), 3798-3805, 1995 | 111 | 1995 |
| 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 |
| Aminoacid zwitterions in solution: Geometric, energetic, and vibrational analysis using density functional theory-continuum model calculations FR Tortonda, JL Pascual-Ahuir, E Silla, I Tunón, FJ Ramırez The Journal of chemical physics 109 (2), 592-603, 1998 | 102 | 1998 |
| 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 |
| Translocation of enzymes into a mesoporous MOF for enhanced catalytic activity under extreme conditions J Navarro-Sánchez, N Almora-Barrios, B Lerma-Berlanga, JJ Ruiz-Pernía, ... Chemical Science 10 (14), 4082-4088, 2019 | 95 | 2019 |
| Digitalis purpurea P5βR2, encoding steroid 5β‐reductase, is a novel defense‐related gene involved in cardenolide biosynthesis P Pérez‐Bermúdez, AA Moya Garcia, I Tuñón, I Gavidia New Phytologist 185 (3), 687-700, 2010 | 87 | 2010 |
| Solubility of gases in water: correlation between solubility and the number of water molecules in the first solvation shell P Scharlin, R Battino, E Silla, I Tuсуn, JL Pascual-Ahuir Pure and applied chemistry 70 (10), 1895-1904, 1998 | 85 | 1998 |
| Neutral and alkaline hydrolyses of model β-lactam antibiotics. An ab initio study of water catalysis J Pitarch, MF Ruiz-López, E Silla, JL Pascual-Ahuir, I Tuñón Journal of the American Chemical Society 120 (9), 2146-2155, 1998 | 82 | 1998 |
Vicent MolinerUniversitat Jaume IEmail verificata su uji.es