Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped Waters.
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| Title: | Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped Waters. |
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| Authors: | Wagle S; Department of Pharmaceutical Sciences, University of California, Irvine, California 92697, United States., Merz PT; PM Scientific Consulting, 4000 Basel, Switzerland., Ge Y; Alkermes, Inc., 900 Winter St, Waltham, Massachusetts 02451, United States., Bayly CI; Cadence Molecular Sciences, OpenEye Scientific, 9 Bisbee Ct Suite D, Santa Fe, New Mexico 87508, United States., Mobley DL; Department of Pharmaceutical Sciences, University of California, Irvine, California 92697, United States.; Department of Chemistry, University of California, Irvine, California 92697, United States. |
| Source: | Journal of chemical theory and computation [J Chem Theory Comput] 2024 Dec 24; Vol. 20 (24), pp. 11013-11031. Date of Electronic Publication: 2024 Dec 09. |
| 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 |
| ISSN: | 1549-9626 |
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| DOI: | 10.1021/acs.jctc.4c01145 |
