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GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features.
Lee, Tai-Sung; Cerutti, David S; Mermelstein, Dan; Lin, Charles; LeGrand, Scott; Giese, Timothy J; Roitberg, Adrian; Case, David A; Walker, Ross C; York, Darrin M.
Afiliación
  • Lee TS; Laboratory for Biomolecular Simulation Research, Center for Integrative Proteomics Research and Department of Chemistry and Chemical Biology , Rutgers University , Piscataway , New Jersey 08854 , United States.
  • Cerutti DS; Laboratory for Biomolecular Simulation Research, Center for Integrative Proteomics Research and Department of Chemistry and Chemical Biology , Rutgers University , Piscataway , New Jersey 08854 , United States.
  • Mermelstein D; Department of Chemistry and Biochemistry , University of California, San Diego , La Jolla , California 92093 , United States.
  • Lin C; Department of Chemistry and Biochemistry , University of California, San Diego , La Jolla , California 92093 , United States.
  • LeGrand S; A9.com , Palo Alto , California 94301 , United States.
  • Giese TJ; Laboratory for Biomolecular Simulation Research, Center for Integrative Proteomics Research and Department of Chemistry and Chemical Biology , Rutgers University , Piscataway , New Jersey 08854 , United States.
  • Roitberg A; Department of Chemistry , University of Florida , Gainesville , Florida 32611 , United States.
  • Case DA; Laboratory for Biomolecular Simulation Research, Center for Integrative Proteomics Research and Department of Chemistry and Chemical Biology , Rutgers University , Piscataway , New Jersey 08854 , United States.
  • Walker RC; GlaxoSmithKline PLC , 1250 South Collegeville Road , Collegeville , Pennsylvania 19426 , United States.
  • York DM; Laboratory for Biomolecular Simulation Research, Center for Integrative Proteomics Research and Department of Chemistry and Chemical Biology , Rutgers University , Piscataway , New Jersey 08854 , United States.
J Chem Inf Model ; 58(10): 2043-2050, 2018 10 22.
Article en En | MEDLINE | ID: mdl-30199633
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Texto completo: 1 Bases de datos: MEDLINE Asunto principal: Programas Informáticos / Simulación de Dinámica Molecular Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2018 Tipo del documento: Article País de afiliación: Estados Unidos
Texto completo
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PubMed Links
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Texto completo: 1 Bases de datos: MEDLINE Asunto principal: Programas Informáticos / Simulación de Dinámica Molecular Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2018 Tipo del documento: Article País de afiliación: Estados Unidos