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The Good, the Bad, and the Ugly: "HiPen", a New Dataset for Validating (S)QM/MM Free Energy Simulations.

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Title: The Good, the Bad, and the Ugly: "HiPen", a New Dataset for Validating (S)QM/MM Free Energy Simulations.
Authors: Kearns FL; Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue, Tampa, FL 33620, USA. fionakearns@mail.usf.edu., Warrensford L; Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue, Tampa, FL 33620, USA. lwarrensford@mail.usf.edu., Boresch S; Department of Computational Biological Chemistry, Faculty of Chemistry, University of Vienna, Waehringerstrasse 17, A-1090 Vienna, Austria. stefan@mdy.univie.ac.at., Woodcock HL; Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue, Tampa, FL 33620, USA. hlw@usf.edu.
Source: Molecules (Basel, Switzerland) [Molecules] 2019 Feb 14; Vol. 24 (4). Date of Electronic Publication: 2019 Feb 14.
Publication Type: Journal Article
Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Kearns+FL%22">Kearns FL</searchLink>; Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue, Tampa, FL 33620, USA. fionakearns@mail.usf.edu.<br /><searchLink fieldCode="AU" term="%22Warrensford+L%22">Warrensford L</searchLink>; Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue, Tampa, FL 33620, USA. lwarrensford@mail.usf.edu.<br /><searchLink fieldCode="AU" term="%22Boresch+S%22">Boresch S</searchLink>; Department of Computational Biological Chemistry, Faculty of Chemistry, University of Vienna, Waehringerstrasse 17, A-1090 Vienna, Austria. stefan@mdy.univie.ac.at.<br /><searchLink fieldCode="AU" term="%22Woodcock+HL%22">Woodcock HL</searchLink>; Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue, Tampa, FL 33620, USA. hlw@usf.edu.
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  Data: <searchLink fieldCode="JN" term="%22100964009%22">Molecules (Basel, Switzerland)</searchLink> [Molecules] 2019 Feb 14; Vol. 24 (4). <i>Date of Electronic Publication: </i>2019 Feb 14.
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        Value: 10.3390/molecules24040681
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      – TitleFull: The Good, the Bad, and the Ugly: "HiPen", a New Dataset for Validating (S)QM/MM Free Energy Simulations.
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              Text: 2019 Feb 14
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