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The Good, the Bad, and the Ugly: "HiPen", a New Dataset for Validating (S)QM/MM Free Energy Simulations.
Kearns, Fiona L; Warrensford, Luke; Boresch, Stefan; Woodcock, H Lee.
Affiliation
  • 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.
Molecules ; 24(4)2019 Feb 14.
Article in En | MEDLINE | ID: mdl-30769826
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Thermodynamics / Water / Proteins / Energy Metabolism Type of study: Guideline / Prognostic_studies Language: En Journal: Molecules Journal subject: BIOLOGIA Year: 2019 Document type: Article Affiliation country: Country of publication:
Fulltext
Add to My VHL
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Thermodynamics / Water / Proteins / Energy Metabolism Type of study: Guideline / Prognostic_studies Language: En Journal: Molecules Journal subject: BIOLOGIA Year: 2019 Document type: Article Affiliation country: Country of publication: