| 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 | 429 | 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 | 291 | 2009 |
| Why nature really chose phosphate SCL Kamerlin, PK Sharma, RB Prasad, A Warshel Quarterly reviews of biophysics 46 (1), 1, 2013 | 232 | 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 | 214 | 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, 41-64, 2011 | 200 | 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 | 189 | 2011 |
| The empirical valence bond model: theory and applications SCL Kamerlin, A Warshel Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (1), 30-45, 2011 | 141 | 2011 |
| 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 |
| 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 | 111 | 2014 |
| 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 | 100 | 2011 |
| 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 | 95 | 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 | 91 | 2010 |
| 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 | 90 | 2010 |
| 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 | 85 | 2009 |
| 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 | 72 | 2013 |
| 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 | 70 | 2015 |
| 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 | 67 | 2010 |
| Computational Study of the pKa Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B R Borstnar, M Repič, SCL Kamerlin, R Vianello, J Mavri Journal of chemical theory and computation 8 (10), 3864-3870, 2012 | 66 | 2012 |
| Multiscale modeling of biological functions SCL Kamerlin, A Warshel Physical Chemistry Chemical Physics 13 (22), 10401-10411, 2011 | 61 | 2011 |
| A molecular dynamics study of WPD-loop flexibility in PTP1B SCL Kamerlin, R Rucker, S Boresch Biochemical and biophysical research communications 356 (4), 1011-1016, 2007 | 57 | 2007 |
Fernanda DuarteUniversity of OxfordVerified email at chem.ox.ac.uk
