| 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 | 2750 | 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 | 1092 | 2015 |
| A new progressive-iterative algorithm for multiple structure alignment D Lupyan, A Leo-Macias, AR Ortiz Bioinformatics 21 (15), 3255-3263, 2005 | 172 | 2005 |
| Phosphoinositide-mediated gating of inwardly rectifying K+ channels DE Logothetis, T Jin, D Lupyan, A Rosenhouse-Dantsker Pflügers Archiv-European Journal of Physiology 455, 83-95, 2007 | 144 | 2007 |
| An analysis of core deformations in protein superfamilies A Leo-Macias, P Lopez-Romero, D Lupyan, D Zerbino, AR Ortiz Biophysical journal 88 (2), 1291-1299, 2005 | 136 | 2005 |
| 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 | 124 | 2009 |
| A molecular dynamics investigation of lipid bilayer perturbation by PIP2 D Lupyan, M Mezei, DE Logothetis, R Osman Biophysical journal 98 (2), 240-247, 2010 | 100 | 2010 |
| Diverse Kir modulators act in close proximity to residues implicated in phosphoinositide binding DE Logothetis, D Lupyan, A Rosenhouse‐Dantsker The Journal of physiology 582 (3), 953-965, 2007 | 63 | 2007 |
| Improving the accuracy of protein thermostability predictions for single point mutations J Duan, D Lupyan, L Wang Biophysical Journal 119 (1), 115-127, 2020 | 43 | 2020 |
| Toward atomistic modeling of irreversible covalent inhibitor binding kinetics HS Yu, C Gao, D Lupyan, Y Wu, T Kimura, C Wu, L Jacobson, E Harder, ... Journal of Chemical Information and Modeling 59 (9), 3955-3967, 2019 | 29 | 2019 |
| Harder, Woody Sherman, Mark Brewer, Ron Wester, Mark Murcko, Leah Frye, Ramy Farid, Teng Lin, David L. Mobley, William L. Jorgensen, Bruce J. Berne, Richard A. Friesner, and … L Wang, Y Wu, Y Deng, B Kim, L Pierce, G Krilov, D Lupyan, S Robinson, ... J. Am. Chem. Soc 137 (7), 2695-2703, 2015 | 28 | 2015 |
| Close intramolecular sulfur–oxygen contacts: modified force field parameters for improved conformation generation D Lupyan, YA Abramov, W Sherman Journal of computer-aided molecular design 26, 1195-1205, 2012 | 23 | 2012 |
| Effective mast cell degranulating peptide inhibitors of the IgE/FcɛRI receptor interaction A Buku, I Keselman, D Lupyan, M Mezei, JA Price Chemical biology & drug design 72 (2), 133-139, 2008 | 19 | 2008 |
| Core deformations in protein families: a physical perspective A Leo-Macias, P Lopez-Romero, D Lupyan, D Zerbino, AR Ortiz Biophysical chemistry 115 (2-3), 125-128, 2005 | 15 | 2005 |
| Target‐template relationships in protein structure prediction and their effect on the accuracy of thermostability calculations M Lihan, D Lupyan, D Oehme Protein Science 32 (2), e4557, 2023 | 4 | 2023 |
| Improving Force Field Parameters for Small‐Molecule Conformation Generation D Lupyan, YA Abramov, W Sherman Computational Pharmaceutical Solid State Chemistry, 57-85, 2016 | 1 | 2016 |
| How to Assign AMBER Parameters to Desmond-generated System with viparr4 T Mast, D Lupyan | | 2021 |
| An efficient approach to computing drug-target residence times by combining enhanced sampling methods D Lupyan, D Braduardi, P Tiwary, Z Smith, G Krilov APS March Meeting Abstracts 2021, Y26. 002, 2021 | | 2021 |
| How to Assign CHARMM Parameters to Desmond-generated System with viparr4 D Lupyan | | 2020 |
| Predicting targeted kinase inhibitor resistance to clinical Abl mutations using alchemical free-energy calculations K Hauser, C Negron, S Albanese, S Ray, L Wang, D Lupyan, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255, 2018 | | 2018 |
Lingle WangSchrodinger Inc.Verified email at schrodinger.com
