| At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis? SCL Kamerlin, A Warshel Proteins: Structure, Function, and Bioinformatics 78 (6), 1339-1375, 2010 | 493 | 2010 |
| Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation … SCL Kamerlin, M Haranczyk, A Warshel The journal of physical chemistry B 113 (5), 1253-1272, 2009 | 312 | 2009 |
| Why nature really chose phosphate SCL Kamerlin, PK Sharma, RB Prasad, A Warshel Quarterly reviews of biophysics 46 (1), 1-132, 2013 | 287 | 2013 |
| Enzyme millisecond conformational dynamics do not catalyze the chemical step AV Pisliakov, J Cao, SCL Kamerlin, A Warshel Proceedings of the National Academy of Sciences 106 (41), 17359-17364, 2009 | 227 | 2009 |
| Coarse-grained (multiscale) simulations in studies of biophysical and chemical systems SCL Kamerlin, S Vicatos, A Dryga, A Warshel Annual review of physical chemistry 62 (1), 41-64, 2011 | 219 | 2011 |
| Catalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions AJ Adamczyk, J Cao, SCL Kamerlin, A Warshel Proceedings of the National Academy of Sciences 108 (34), 14115-14120, 2011 | 211 | 2011 |
| The empirical valence bond model: theory and applications SCL Kamerlin, A Warshel Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (1), 30-45, 2011 | 157 | 2011 |
| Force field independent metal parameters using a nonbonded dummy model F Duarte, P Bauer, A Barrozo, BA Amrein, M Purg, J Åqvist, SCL Kamerlin The Journal of Physical Chemistry B 118 (16), 4351-4362, 2014 | 151 | 2014 |
| On the interpretation of the observed linear free energy relationship in phosphate hydrolysis: a thorough computational study of phosphate diester hydrolysis in solution E Rosta, SCL Kamerlin, A Warshel Biochemistry 47 (12), 3725-3735, 2008 | 121 | 2008 |
| Conformational dynamics and enzyme evolution D Petrović, VA Risso, SCL Kamerlin, JM Sanchez-Ruiz Journal of the Royal Society Interface 15 (144), 20180330, 2018 | 111 | 2018 |
| Paradynamics: an effective and reliable model for ab initio QM/MM free-energy calculations and related tasks NV Plotnikov, SCL Kamerlin, A Warshel The Journal of Physical Chemistry B 115 (24), 7950-7962, 2011 | 106 | 2011 |
| The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions SCL Kamerlin, A Warshel Faraday discussions 145, 71-106, 2010 | 105 | 2010 |
| Associative versus dissociative mechanisms of phosphate monoester hydrolysis: on the interpretation of activation entropies SCL Kamerlin, J Florián, A Warshel ChemPhysChem 9 (12), 1767-1773, 2008 | 97 | 2008 |
| Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues SCL Kamerlin, J Mavri, A Warshel FEBS letters 584 (13), 2759-2766, 2010 | 94 | 2010 |
| Resolving apparent conflicts between theoretical and experimental models of phosphate monoester hydrolysis F Duarte, J Åqvist, NH Williams, SCL Kamerlin Journal of the American Chemical Society 137 (3), 1081-1093, 2015 | 93 | 2015 |
| Are mixed explicit/implicit solvation models reliable for studying phosphate hydrolysis? A comparative study of continuum, explicit and mixed solvation models SCL Kamerlin, M Haranczyk, A Warshel ChemPhysChem 10 (7), 1125-1134, 2009 | 91 | 2009 |
| Ketosteroid isomerase provides further support for the idea that enzymes work by electrostatic preorganization SCL Kamerlin, PK Sharma, ZT Chu, A Warshel Proceedings of the National Academy of Sciences 107 (9), 4075-4080, 2010 | 89 | 2010 |
| Evolution of chalcone isomerase from a noncatalytic ancestor M Kaltenbach, JR Burke, M Dindo, A Pabis, FS Munsberg, A Rabin, ... Nature Chemical Biology 14 (6), 548-555, 2018 | 87 | 2018 |
| Cellular polyamines promote amyloid-beta (Aβ) peptide fibrillation and modulate the aggregation pathways J Luo, CH Yu, H Yu, R Borstnar, SCL Kamerlin, A Gräslund, ... ACS chemical neuroscience 4 (3), 454-462, 2013 | 87 | 2013 |
| Computational Study of the pKa Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B R Borstnar, M Repic, SCL Kamerlin, R Vianello, J Mavri Journal of Chemical Theory and Computation 8 (10), 3864-3870, 2012 | 75 | 2012 |
Fernanda DuarteUniversity of OxfordVerified email at chem.ox.ac.uk
