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Kamerlin SC*
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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
4982010
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
3142009
Why nature really chose phosphate
SCL Kamerlin, PK Sharma, RB Prasad, A Warshel
Quarterly reviews of biophysics 46 (1), 1-132, 2013
2942013
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
2282009
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
2212011
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
2112011
The empirical valence bond model: theory and applications
SCL Kamerlin, A Warshel
Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (1), 30-45, 2011
1582011
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
1532014
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
1212008
Conformational dynamics and enzyme evolution
D Petrović, VA Risso, SCL Kamerlin, JM Sanchez-Ruiz
Journal of the Royal Society Interface 15 (144), 20180330, 2018
1152018
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
1062011
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
1052010
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
972008
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
942015
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
942010
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
922009
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
902018
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
902013
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
892010
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
752012
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