Dmitry Lupyan
Dmitry Lupyan
Principle Scientist at Schrodinger Inc
Verified email at schrodinger.com
Title
Cited by
Cited by
Year
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
10832016
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
5442015
A new progressive-iterative algorithm for multiple structure alignment
D Lupyan, A Leo-Macias, AR Ortiz
Bioinformatics 21 (15), 3255-3263, 2005
1512005
Phosphoinositide-mediated gating of inwardly rectifying K+ channels
DE Logothetis, T Jin, D Lupyan, A Rosenhouse-Dantsker
Pflügers Archiv-European Journal of Physiology 455 (1), 83-95, 2007
1232007
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
1162005
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
982009
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
722010
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
532007
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
172015
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 (11), 1195-1205, 2012
172012
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
152008
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
122005
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
22019
Erratum to: Close intramolecular sulfur-oxygen contacts: modified force field parameters for improved conformation generation.
D Lupyan, YA Abramov, W Sherman
J. Comput. Aided Mol. Des. 27 (3), 293, 2013
12013
Improving the accuracy of protein thermostability predictions for single point mutations-Effects of unfolded states and methods for proline mutations
J Duan, D Lupyan, L Wang
Biophysical Journal, 2020
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
Predicting PPI druggability using mixed-solvent simulations
P Ghanakota, D Lupyan, K Lumb, H Van Vlijmen, W Sherman, T Beuming
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016
2016
Improving Force Field Parameters for Small‐Molecule Conformation Generation
D Lupyan, YA Abramov, W Sherman
Computational Pharmaceutical Solid State Chemistry, 57, 2016
2016
Computational screening for compatibility between organic solvents and photovoltaic materials
A Goldberg, M Halls, T Mustard, D Lupyan, J Gavartin, S Kwak, D Giesen, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016
2016
Exploring MD simulations of protein-ligand complexes with SID
D Lupyan
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 248, 2014
2014
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Articles 1–20