Urmăriți
Dmitry Lupyan
Dmitry Lupyan
Principle Scientist II at Schrodinger Inc
Adresă de e-mail confirmată pe schrodinger.com
Titlu
Citat de
Citat de
Anul
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
30942016
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
12412015
A new progressive-iterative algorithm for multiple structure alignment
D Lupyan, A Leo-Macias, AR Ortiz
Bioinformatics 21 (15), 3255-3263, 2005
1732005
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
1452007
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
1432005
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
1292009
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
1062010
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
642007
Improving the accuracy of protein thermostability predictions for single point mutations
J Duan, D Lupyan, L Wang
Biophysical Journal 119 (1), 115-127, 2020
542020
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
362019
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
332015
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
242012
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
202008
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
152005
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
62023
How to Assign AMBER Parameters to Desmond-generated System with viparr4
T Mast, D Lupyan
12021
Improving Force Field Parameters for Small‐Molecule Conformation Generation
D Lupyan, YA Abramov, W Sherman
Computational Pharmaceutical Solid State Chemistry, 57-85, 2016
12016
Accurate Physics-Based Prediction of Binding Affinities of RNA-and DNA-Targeting Ligands
AM Abramyan, A Bochicchio, C Wu, W Damm, DR Langley, D Shivakumar, ...
Journal of Chemical Information and Modeling, 2025
2025
Decoding the blueprint of receptor binding by filoviruses through large-scale binding assays and machine learning
G Lasso, M Grodus, E Valencia, V DeJesus, E Liang, I Delwel, RH Bortz, ...
Cell Host & Microbe, 2025
2025
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
Sistemul nu poate realiza operația în acest moment. Încercați din nou mai târziu.
Articole 1–20