Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery.

Lee, Tai-Sung; Allen, Bryce K; Giese, Timothy J; Guo, Zhenyu; Li, Pengfei; Lin, Charles; McGee, T Dwight; Pearlman, David A; Radak, Brian K; Tao, Yujun; Tsai, Hsu-Chun; Xu, Huafeng; Sherman, Woody; York, Darrin M

Lee, Tai-Sung; Allen, Bryce K; Giese, Timothy J; Guo, Zhenyu; Li, Pengfei; Lin, Charles; McGee, T Dwight; Pearlman, David A; Radak, Brian K; Tao, Yujun; Tsai, Hsu-Chun; Xu, Huafeng; Sherman, Woody; York, Darrin M.

Afiliación

Lee TS; Rutgers, the State University of New Jersey, Laboratory for Biomolecular Simulation Research, and Department of Chemistry and Chemical Biology, New Brunswick, New Jersey 08901-8554, United States.
Allen BK; Silicon Therapeutics, Boston, Massachusetts 02210, United States.
Giese TJ; Rutgers, the State University of New Jersey, Laboratory for Biomolecular Simulation Research, and Department of Chemistry and Chemical Biology, New Brunswick, New Jersey 08901-8554, United States.
Guo Z; Silicon Therapeutics, Suzhou, Jiansu, 215000, China.
Li P; Silicon Therapeutics, Suzhou, Jiansu, 215000, China.
Lin C; Silicon Therapeutics, Boston, Massachusetts 02210, United States.
McGee TD; Silicon Therapeutics, Boston, Massachusetts 02210, United States.
Pearlman DA; QSimulate Incorporated, Cambridge, Massachusetts 02139, United States.
Radak BK; Silicon Therapeutics, Boston, Massachusetts 02210, United States.
Tao Y; Rutgers, the State University of New Jersey, Laboratory for Biomolecular Simulation Research, and Department of Chemistry and Chemical Biology, New Brunswick, New Jersey 08901-8554, United States.
Tsai HC; Rutgers, the State University of New Jersey, Laboratory for Biomolecular Simulation Research, and Department of Chemistry and Chemical Biology, New Brunswick, New Jersey 08901-8554, United States.
Xu H; Silicon Therapeutics, Boston, Massachusetts 02210, United States.
Sherman W; Silicon Therapeutics, Boston, Massachusetts 02210, United States.
York DM; Rutgers, the State University of New Jersey, Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine, and Department of Chemistry and Chemical Biology, New Brunswick, New Jersey 08901-8554, United States.

J Chem Inf Model ; 60(11): 5595-5623, 2020 11 23.

Article en En | MEDLINE | ID: mdl-32936637

Asunto(s)

Descubrimiento de Drogas; Simulación de Dinámica Molecular; Entropía; Ligandos; Unión Proteica; Termodinámica

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Texto completo: 1 Bases de datos: MEDLINE Asunto principal: Descubrimiento de Drogas / Simulación de Dinámica Molecular Tipo de estudio: Guideline Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2020 Tipo del documento: Article País de afiliación: Estados Unidos

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