|OPLS3: a force field providing broad coverage of drug-like small molecules and proteins|
E Harder, W Damm, J Maple, C Wu, M Reboul, JY Xiang, L Wang, ...
Journal of chemical theory and computation 12 (1), 281-296, 2016
|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
|Replica exchange with solute scaling: a more efficient version of replica exchange with solute tempering (REST2)|
L Wang, RA Friesner, BJ Berne
The Journal of Physical Chemistry B 115 (30), 9431-9438, 2011
|Ligand binding to protein-binding pockets with wet and dry regions|
L Wang, BJ Berne, RA Friesner
Proceedings of the National Academy of Sciences 108 (4), 1326-1330, 2011
|On achieving high accuracy and reliability in the calculation of relative protein–ligand binding affinities|
L Wang, BJ Berne, RA Friesner
Proceedings of the National Academy of Sciences 109 (6), 1937-1942, 2012
|OPLS3e: Extending force field coverage for drug-like small molecules|
K Roos, C Wu, W Damm, M Reboul, JM Stevenson, C Lu, MK Dahlgren, ...
Journal of chemical theory and computation 15 (3), 1863-1874, 2019
|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
|Advancing drug discovery through enhanced free energy calculations|
R Abel, L Wang, ED Harder, BJ Berne, RA Friesner
Accounts of chemical research 50 (7), 1625-1632, 2017
|Accurate binding free energy predictions in fragment optimization|
TB Steinbrecher, M Dahlgren, D Cappel, T Lin, L Wang, G Krilov, R Abel, ...
Journal of chemical information and modeling 55 (11), 2411-2420, 2015
|The role of basic residues in the adsorption of blood proteins onto the graphene surface|
Z Gu, Z Yang, L Wang, H Zhou, CA Jimenez-Cruz, R Zhou
Scientific reports 5, 10873, 2015
|Predicting binding affinities for GPCR ligands using free-energy perturbation|
EB Lenselink, J Louvel, AF Forti, JPD van Veldhoven, H de Vries, ...
ACS omega 1 (2), 293-304, 2016
|Prospective evaluation of free energy calculations for the prioritization of cathepsin L inhibitors|
B Kuhn, M Tichý, L Wang, S Robinson, RE Martin, A Kuglstatter, J Benz, ...
Journal of medicinal chemistry 60 (6), 2485-2497, 2017
|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
|Predicting the effect of amino acid single-point mutations on protein stability—large-scale validation of MD-based relative free energy calculations|
T Steinbrecher, C Zhu, L Wang, R Abel, C Negron, D Pearlman, E Feyfant, ...
Journal of molecular biology 429 (7), 948-963, 2017
|A structural change in butyrophilin upon phosphoantigen binding underlies phosphoantigen-mediated Vγ9Vδ2 T cell activation|
Y Yang, L Li, L Yuan, X Zhou, J Duan, H Xiao, N Cai, S Han, X Ma, W Liu, ...
Immunity 50 (4), 1043-1053. e5, 2019
|A critical review of validation, blind testing, and real-world use of alchemical protein-ligand binding free energy calculations|
R Abel, L Wang, DL Mobley, RA Friesner
Current topics in medicinal chemistry 17 (23), 2577-2585, 2017
|How to deal with multiple binding poses in alchemical relative protein–ligand binding free energy calculations|
JW Kaus, E Harder, T Lin, R Abel, JA McCammon, L Wang
Journal of chemical theory and computation 11 (6), 2670-2679, 2015
|Sensitivity in binding free energies due to protein reorganization|
NM Lim, L Wang, R Abel, DL Mobley
Journal of chemical theory and computation 12 (9), 4620-4631, 2016
|Thermodynamic properties of liquid water: an application of a nonparametric approach to computing the entropy of a neat fluid|
L Wang, R Abel, RA Friesner, BJ Berne
Journal of chemical theory and computation 5 (6), 1462-1473, 2009
|Free energy perturbation calculation of relative binding free energy between broadly neutralizing antibodies and the gp120 glycoprotein of HIV-1|
AJ Clark, T Gindin, B Zhang, L Wang, R Abel, CS Murret, F Xu, A Bao, ...
Journal of molecular biology 429 (7), 930-947, 2017