Protein–Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force Field-Reference-Cited by-同舟云学术

Protein–Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force Field

Published:2022-12-02 Issue:12 Volume:18 Page:7751-7763
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Nawrocki Grzegorz¹^ORCID,Leontyev Igor¹,Sakipov Serzhan¹,Darkhovskiy Mikhail¹,Kurnikov Igor¹,Pereyaslavets Leonid¹,Kamath Ganesh¹,Voronina Ekaterina¹²,Butin Oleg¹,Illarionov Alexey¹,Olevanov Michael²,Kostikov Alexander¹,Ivahnenko Ilya¹,Patel Dhilon S.³,Sankaranarayanan Subramanian K. R. S.⁴⁵,Kurnikova Maria G.³^ORCID,Lock Christopher¹⁶^ORCID,Crooks Gavin E.¹,Levitt Michael⁷,Kornberg Roger D.⁷,Fain Boris¹

Affiliation:

1. InterX Inc., 805 Allston Way, Berkeley California, 94710, United States

2. Faculty of Physics, Lomonosov Moscow State University, Moscow 119991, Russia

3. Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States

4. Center for Nanoscale Materials, Argonne National Lab, Lemont, Illinois 60439, United States

5. Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, Illinois 60607, United States

6. Department of Neurology and Neurological Sciences, Stanford University School of Medicine, Palo Alto, California 94304, United States

7. Department of Structural Biology, Stanford University School of Medicine, Stanford, California 94305, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00930

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