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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.
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
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PubType: Academic Journal
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  Data: <searchLink fieldCode="AU" term="%22Wagle+S%22">Wagle S</searchLink>; Department of Pharmaceutical Sciences, University of California, Irvine, California 92697, United States.<br /><searchLink fieldCode="AU" term="%22Merz+PT%22">Merz PT</searchLink>; PM Scientific Consulting, 4000 Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Ge+Y%22">Ge Y</searchLink>; Alkermes, Inc., 900 Winter St, Waltham, Massachusetts 02451, United States.<br /><searchLink fieldCode="AU" term="%22Bayly+CI%22">Bayly CI</searchLink>; Cadence Molecular Sciences, OpenEye Scientific, 9 Bisbee Ct Suite D, Santa Fe, New Mexico 87508, United States.<br /><searchLink fieldCode="AU" term="%22Mobley+DL%22">Mobley DL</searchLink>; Department of Pharmaceutical Sciences, University of California, Irvine, California 92697, United States.; Department of Chemistry, University of California, Irvine, California 92697, United States.
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  Data: <searchLink fieldCode="JN" term="%22101232704%22">Journal of chemical theory and computation</searchLink> [J Chem Theory Comput] 2024 Dec 24; Vol. 20 (24), pp. 11013-11031. <i>Date of Electronic Publication: </i>2024 Dec 09.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101232704 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1549-9626 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215499618%22">15499618 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Theory Comput <i>Subsets: </i>MEDLINE; PubMed not MEDLINE
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        Value: 10.1021/acs.jctc.4c01145
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      – Code: eng
        Text: English
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              Text: 2024 Dec 24
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