| 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 | 988 | 2015 |
| 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 | 194 | 2013 |
| 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 | 121 | 2015 |
| Lead optimization mapper: automating free energy calculations for lead optimization S Liu, Y Wu, T Lin, R Abel, JP Redmann, CM Summa, VR Jaber, NM Lim, ... Journal of computer-aided molecular design 27, 755-770, 2013 | 117 | 2013 |
| 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 | 58 | 2015 |
| Langevin dynamics for rigid bodies of arbitrary shape X Sun, T Lin, JD Gezelter The Journal of chemical physics 128 (23), 2008 | 53 | 2008 |
| OOPSE: An object‐oriented parallel simulation engine for molecular dynamics MA Meineke, CF Vardeman, T Lin, CJ Fennell, JD Gezelter Journal of computational chemistry 26 (3), 252-271, 2005 | 50 | 2005 |
| Prediction and application in QSPR of aqueous solubility of sulfur-containing aromatic esters using GA-based MLR with quantum descriptors C Yin, X Liu, W Guo, T Lin, X Wang, L Wang Water Research 36 (12), 2975-2982, 2002 | 32 | 2002 |
| Application of wavelet neural network to the prediction of gas chromatographic retention indices of alkanes C Yin, W Guo, T Lin, S Liu, R Fu, Z Pan, L Wang Journal of the Chinese Chemical Society 48 (4), 739-749, 2001 | 17 | 2001 |
| Chemometrics to chemical modeling: Structural coding in hydrocarbons and retention indices of gas chromatography C Yin, W Liu, Z Li, Z Pan, T Lin, M Zhang Journal of separation science 24 (3), 213-220, 2001 | 15 | 2001 |
| Cycle closure estimation of relative binding affinities and errors L Wang, T Lin, R Abel | 12 | 2016 |
| Cycle Closure Estimation of Relative Binding Affinities and Errors L Wang, T Lin, R Abel US Patent App. 13/840,039, 2014 | 1 | 2014 |
| Cycle Closure Estimation of Relative Binding Affinities and Errors L Wang, T Lin, RL Abel US Patent App. 16/045,366, 2019 | | 2019 |
| 11th German Conference on Chemoinformatics (GCC 2015) U Fechner, C de Graaf, AE Torda, S Güssregen, A Evers, H Matter, ... Journal of cheminformatics 8 (1), 1-27, 2016 | | 2016 |
| 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 |
| Accelerating drug discovery: the role of free energy calculations R Abel, R Friesner, R Farid, T Lin, L Frye, J Knight, G Krilov, L Wang ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 249, 2015 | | 2015 |
| Large-scale application of free energy perturbation (FEP) to affinity optimization in drug discovery D Shivakumar, W Sherman, R Abel, T Lin, R Friesner ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 248, 2014 | | 2014 |
| 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 |
| Lambda hopping: An efficient replica exchange-based sampling method for free energy perturbation calculations Y Wu, T Lin, JC Shelley, W Sherman ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 240, 2010 | | 2010 |
