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Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package.
Mermelstein, Daniel J; Lin, Charles; Nelson, Gard; Kretsch, Rachael; McCammon, J Andrew; Walker, Ross C.
Affiliation
  • Mermelstein DJ; Department of Chemistry & Biochemistry, University of California San Diego, 9500 Gilman Drive, La Jolla, California, 92093.
  • Lin C; Department of Chemistry & Biochemistry, University of California San Diego, 9500 Gilman Drive, La Jolla, California, 92093.
  • Nelson G; GlaxoSmithKline PLC, 1250 S. Collegeville Rd, Collegeville, Pennsylvania, 19426.
  • Kretsch R; NantBioscience, Inc., 9920 Jefferson Boulevard, Culver City, California, 90232.
  • McCammon JA; Department of Chemistry & Biochemistry, University of California San Diego, 9500 Gilman Drive, La Jolla, California, 92093.
  • Walker RC; Harvey Mudd College, 301 Platt Blvd, Claremont, California, 91711.
J Comput Chem ; 39(19): 1354-1358, 2018 07 15.
Article in En | MEDLINE | ID: mdl-29532496
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Organic Chemicals / Thermodynamics / Algorithms / Molecular Dynamics Simulation Language: En Journal: J Comput Chem Journal subject: QUIMICA Year: 2018 Type: Article
Fulltext
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PubMed Links
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Organic Chemicals / Thermodynamics / Algorithms / Molecular Dynamics Simulation Language: En Journal: J Comput Chem Journal subject: QUIMICA Year: 2018 Type: Article