Computational Fluorine Scanning Using Free-Energy Perturbation.

Wade, Alexander D; Rizzi, Andrea; Wang, Yuanqing; Huggins, David J

Wade, Alexander D; Rizzi, Andrea; Wang, Yuanqing; Huggins, David J.

Affiliation

Wade AD; TCM Group, Cavendish Laboratory , University of Cambridge , 19 J J Thomson Avenue , Cambridge CB3 0HE , United Kingdom.
Rizzi A; Tri-Institutional Training Program in Computational Biology and Medicine , New York , New York 10065 , United States.
Wang Y; Computational and Systems Biology Program , Sloan Kettering Institute, Memorial Sloan-Kettering Cancer Center , New York , New York 10065 , United States.
Huggins DJ; Physiology, Biophysics, and System Biology Program , Weill Cornell Medicine , 1300 York Avenue , New York , New York 10065 , United States.

J Chem Inf Model ; 59(6): 2776-2784, 2019 06 24.

Article in En | MEDLINE | ID: mdl-31046267

Subject(s)

Chemistry, Pharmaceutical/methods; Fluorine/chemistry; Drug Design; Hydrogen/chemistry; Molecular Conformation; Molecular Dynamics Simulation; Thermodynamics

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Chemistry, Pharmaceutical / Fluorine Type of study: Prognostic_studies Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2019 Type: Article Affiliation country: United kingdom

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