Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach-Reference-Cited by-同舟云学术

Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach

Published:2023-07-24 Issue:15 Volume:19 Page:5058-5076
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Baumann Hannah M.¹,Dybeck Eric²^ORCID,McClendon Christopher L.²,Pickard Frank C.²,Gapsys Vytautas³,Pérez-Benito Laura³,Hahn David F.³^ORCID,Tresadern Gary³^ORCID,Mathiowetz Alan M.²,Mobley David L.¹⁴^ORCID

Affiliation:

1. Department of Pharmaceutical Sciences, University of California, Irvine, Irvine, California 92697, United States

2. Pfizer Worldwide Research, Development, and Medical, 1 Portland Street, Cambridge, Massachusetts 02139, United States

3. Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium

4. Department of Chemistry, University of California, Irvine, Irvine, California 92697, United States

Funder

Pfizer

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00282

Reference72 articles.

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4. Meier, K.; Bluck, J. P.; Christ, C. D. Free Energy Methods in Drug Discovery: Current State and Future Directions, ACS Symposium Series; American Chemical Society, 2021; Section 2, Vol. 1397, pp 39–66.

5. Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

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