| Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field L Wang, Y Wu, Y Deng, B Kim, L Pierce, G Krilov, D Lupyan, S Robinson, ... Journal of the American Chemical Society 137 (7), 2695-2703, 2015 | 1213 | 2015 |
| Replica exchange with solute tempering: A method for sampling biological systems in explicit water P Liu, B Kim, RA Friesner, BJ Berne Proceedings of the National Academy of Sciences 102 (39), 13749-13754, 2005 | 848 | 2005 |
| Motifs for molecular recognition exploiting hydrophobic enclosure in protein–ligand binding T Young, R Abel, B Kim, BJ Berne, RA Friesner Proceedings of the National Academy of Sciences 104 (3), 808-813, 2007 | 781 | 2007 |
| Modeling local structural rearrangements using FEP/REST: application to relative binding affinity predictions of CDK2 inhibitors L Wang, Y Deng, JL Knight, Y Wu, B Kim, W Sherman, JC Shelley, T Lin, ... Journal of chemical theory and computation 9 (2), 1282-1293, 2013 | 218 | 2013 |
| Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization T Beuming, Y Che, R Abel, B Kim, V Shanmugasundaram, W Sherman Proteins: Structure, Function, and Bioinformatics 80 (3), 871-883, 2012 | 167 | 2012 |
| Accurate modeling of scaffold hopping transformations in drug discovery L Wang, Y Deng, Y Wu, B Kim, DN LeBard, D Wandschneider, M Beachy, ... Journal of chemical theory and computation 13 (1), 42-54, 2017 | 136 | 2017 |
| Replica exchange with solute tempering: efficiency in large scale systems X Huang, M Hagen, B Kim, RA Friesner, R Zhou, BJ Berne The Journal of Physical Chemistry B 111 (19), 5405-5410, 2007 | 136 | 2007 |
| A role for a specific cholesterol interaction in stabilizing the Apo configuration of the human A2A adenosine receptor E Lyman, C Higgs, B Kim, D Lupyan, JC Shelley, R Farid, GA Voth Structure 17 (12), 1660-1668, 2009 | 128 | 2009 |
| Structural analysis of protein dynamics by MD simulations and NMR spin‐relaxation N Trbovic, B Kim, RA Friesner, AG Palmer III Proteins: Structure, Function, and Bioinformatics 71 (2), 684-694, 2008 | 97 | 2008 |
| Efficient simulation method for polarizable protein force fields: Application to the simulation of BPTI in liquid water E Harder, B Kim, RA Friesner, BJ Berne Journal of Chemical Theory and Computation 1 (1), 169-180, 2005 | 83 | 2005 |
| Structure and dynamics of the solvation of bovine pancreatic trypsin inhibitor in explicit water: a comparative study of the effects of solvent and protein polarizability B Kim, T Young, E Harder, RA Friesner, BJ Berne The Journal of Physical Chemistry B 109 (34), 16529-16538, 2005 | 65 | 2005 |
| Serial replica exchange M Hagen, B Kim, P Liu, RA Friesner, BJ Berne The journal of physical chemistry B 111 (6), 1416-1423, 2007 | 49 | 2007 |
| Docking and free energy perturbation studies of ligand binding in the kappa opioid receptor DA Goldfeld, R Murphy, B Kim, L Wang, T Beuming, R Abel, RA Friesner The Journal of Physical Chemistry B 119 (3), 824-835, 2015 | 38 | 2015 |
| A free energy perturbation approach to estimate the intrinsic solubilities of drug-like small molecules S Mondal, G Tresadern, J Greenwood, B Kim, J Kaus, M Wirtala, ... | 12 | 2019 |
| Discovery of potent hits and solving ADME challenges with free energy perturbation and deep learning S Mondal, J Greenwood, S Feng, P Ghanakota, S Rafi, B Kim, Y Deng, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Free energy perturbations for the accurate prediction of protein-protein binding affinity and protein stability F McRobb, J Sanders, T Steinbrecher, C Zhu, L Wang, T Lin, B Kim, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016 | | 2016 |
| Free energy calculations in drug discovery R Abel, T Lin, B Kim, L Wang, S Mondal, Y Deng, J Knight ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 250, 2015 | | 2015 |
| New adaptive approach for accurate structure-based ranking of congeneric series: A computational lead optimization strategy G Krilov, R Abel, B Kim, R Farid ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 243, 2012 | | 2012 |
| Thermodynamic characterization of water molecules at the surface of proteins T Beuming, R Abel, B Kim, W Sherman ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 242, 2011 | | 2011 |
| Modeling protein-ligand binding and protein structure R Abel, N Salam, B Kim, G Krilov, J Li, K Zhu, Y Cao, Y Deng, Y Wu, T Lin, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 242, 2011 | | 2011 |
