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 | 3094 | 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 | 1241 | 2015 |
OPLS4: Improving force field accuracy on challenging regimes of chemical space C Lu, C Wu, D Ghoreishi, W Chen, L Wang, W Damm, GA Ross, ... Journal of chemical theory and computation 17 (7), 4291-4300, 2021 | 1055 | 2021 |
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 | 1049 | 2019 |
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 | 808 | 2011 |
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 | 308 | 2017 |
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 | 260 | 2012 |
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 | 227 | 2011 |
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 | 219 | 2013 |
Prospective evaluation of free energy calculations for the prioritization of cathepsin L inhibitors B Kuhn, M Tichy, L Wang, S Robinson, RE Martin, A Kuglstatter, J Benz, ... Journal of medicinal chemistry 60 (6), 2485-2497, 2017 | 144 | 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 | 143 | 2015 |
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 | 142 | 2017 |
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 | 135 | 2016 |
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 | 131 | 2019 |
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 | 112 | 2017 |
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 | 111 | 2017 |
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 (1), 10873, 2015 | 109 | 2015 |
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 | 108 | 2017 |
Accurate calculation of relative binding free energies between ligands with different net charges W Chen, Y Deng, E Russell, Y Wu, R Abel, L Wang Journal of chemical theory and computation 14 (12), 6346-6358, 2018 | 106 | 2018 |
Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations K Hauser, C Negron, SK Albanese, S Ray, T Steinbrecher, R Abel, ... Communications biology 1 (1), 70, 2018 | 89 | 2018 |