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. |
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| 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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| ISSN: | 1420-3049 |
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| DOI: | 10.3390/molecules24040681 |
