| 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 |
| 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 |
| On the relationship between thermal stability and catalytic power of enzymes M Roca, H Liu, B Messer, A Warshel Biochemistry 46 (51), 15076-15088, 2007 | 110 | 2007 |
| On the relationship between folding and chemical landscapes in enzyme catalysis M Roca, B Messer, D Hilvert, A Warshel Proceedings of the National Academy of Sciences 105 (37), 13877-13882, 2008 | 104 | 2008 |
| 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 |
| Effective approach for calculations of absolute stability of proteins using focused dielectric constants S Vicatos, M Roca, A Warshel Proteins: Structure, Function, and Bioinformatics 77 (3), 670-684, 2009 | 83 | 2009 |
| The catalytic mechanism of carboxylesterases: a computational study J Aranda, N Cerqueira, PA Fernandes, M Roca, I Tuñón, MJ Ramos Biochemistry 53 (36), 5820-5829, 2014 | 77 | 2014 |
| Multiscale simulations of protein landscapes: using coarse‐grained models as reference potentials to full explicit models BM Messer, M Roca, ZT Chu, S Vicatos, AV Kilshtain, A Warshel Proteins: Structure, Function, and Bioinformatics 78 (5), 1212-1227, 2010 | 76 | 2010 |
| Promiscuity in alkaline phosphatase superfamily. Unraveling evolution through molecular simulations V López-Canut, M Roca, J Bertrán, V Moliner, I Tuñón Journal of the American Chemical Society 133 (31), 12050-12062, 2011 | 74 | 2011 |
| 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 |
| 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 | 68 | 2008 |
| 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 | 68 | 2004 |
| Toward accurate screening in computer-aided enzyme design M Roca, A Vardi-Kilshtain, A Warshel Biochemistry 48 (14), 3046-3056, 2009 | 65 | 2009 |
| 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 | 63 | 2010 |
| Electrostatic contributions to protein stability and folding energy M Roca, B Messer, A Warshel FEBS letters 581 (10), 2065-2071, 2007 | 63 | 2007 |
| On the nature of the transition state in catechol O-methyltransferase. A complementary study based on molecular dynamics and potential energy surface explorations M Roca, J Andrés, V Moliner, I Tuñón, J Bertrán Journal of the American Chemical Society 127 (30), 10648-10655, 2005 | 56 | 2005 |
| Activation free energy of catechol O-methyltransferase. Corrections to the potential of mean force M Roca, V Moliner, JJ Ruiz-Pernía, E Silla, I Tuñón The Journal of Physical Chemistry A 110 (2), 503-509, 2006 | 41 | 2006 |
| Unraveling the reaction mechanism of enzymatic C5-cytosine methylation of DNA. A combined molecular dynamics and QM/MM study of wild type and Gln119 variant J Aranda, K Zinovjev, K Swiderek, M Roca, I Tunon Acs Catalysis 6 (5), 3262-3276, 2016 | 38 | 2016 |
| Do dynamic effects play a significant role in enzymatic catalysis? A theoretical analysis of formate dehydrogenase M Roca, M Oliva, R Castillo, V Moliner, I Tuñón Chemistry–A European Journal 16 (37), 11399-11411, 2010 | 35 | 2010 |
| Dynamics and Reactivity in Thermus aquaticus N6-Adenine Methyltransferase J Aranda, K Zinovjev, M Roca, I Tunon Journal of the American Chemical Society 136 (46), 16227-16239, 2014 | 30 | 2014 |