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

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Title: Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach.
Authors: Baumann HM; Department of Pharmaceutical Sciences, University of California, Irvine, Irvine, California 92697, United States., Dybeck E; Pfizer Worldwide Research, Development, and Medical, 1 Portland Street, Cambridge, Massachusetts 02139, United States., McClendon CL; Pfizer Worldwide Research, Development, and Medical, 1 Portland Street, Cambridge, Massachusetts 02139, United States., Pickard FC 4th; Pfizer Worldwide Research, Development, and Medical, 1 Portland Street, Cambridge, Massachusetts 02139, United States., Gapsys V; Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium., Pérez-Benito L; Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium., Hahn DF; Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium., Tresadern G; Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium., Mathiowetz AM; Pfizer Worldwide Research, Development, and Medical, 1 Portland Street, Cambridge, Massachusetts 02139, United States., Mobley DL; Department of Pharmaceutical Sciences, University of California, Irvine, Irvine, California 92697, United States.; Department of Chemistry, University of California, Irvine, Irvine, California 92697, United States.
Source: Journal of chemical theory and computation [J Chem Theory Comput] 2023 Aug 08; Vol. 19 (15), pp. 5058-5076. Date of Electronic Publication: 2023 Jul 24.
Publication Type: Journal Article
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE; PubMed not MEDLINE
Database: MEDLINE Ultimate
Description
ISSN:1549-9626
DOI:10.1021/acs.jctc.3c00282