Follow
Byungchan Kim
Byungchan Kim
XtalPi Inc
No verified email
Title
Cited by
Cited by
Year
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
11222015
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
8132005
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
7572007
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
2072013
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
1662012
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
1342007
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
1252009
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
1232017
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
952008
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
822005
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
652005
Serial replica exchange
M Hagen, B Kim, P Liu, RA Friesner, BJ Berne
The journal of physical chemistry B 111 (6), 1416-1423, 2007
492007
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
372015
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, ...
102019
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
The system can't perform the operation now. Try again later.
Articles 1–20