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OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.

Autor: Eastman P; Department of Chemistry, Stanford University, Stanford, California 94305, United States., Galvelis R; Acellera Laboratories, C Dr Trueta 183, 08005 Barcelona, Spain.; Computational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), C Dr. Aiguader 88, 08003 Barcelona, Spain., Peláez RP; Computational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), C Dr. Aiguader 88, 08003 Barcelona, Spain., Abreu CRA; Chemical Engineering Department, School of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro 68542, Brazil.; Redesign Science Inc., 180 Varick St., New York, New York 10014, United States., Farr SE; EaStCHEM School of Chemistry, University of Edinburgh, Edinburgh EH9 3FJ, United Kingdom., Gallicchio E; Department of Chemistry and Biochemistry, Brooklyn College of the City University of New York, Brooklyn, New York 11210-2889, United States.; Ph.D. Program in Chemistry and Ph.D. Program in Biochemistry, The Graduate Center of the City University of New York, New York, New York 10016, United States., Gorenko A; Stream HPC, Koningin Wilhelminaplein 1-40601, 1062 HG Amsterdam, Netherlands., Henry MM; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York New York 10065, United States., Hu F; Department of Chemistry, Stanford University, Stanford, California 94305, United States., Huang J; Key Laboratory of Structural Biology of Zhejiang Province, School of Life Sciences, Westlake University, 18 Shilongshan Road, Hangzhou, Zhejiang 310024, China., Krämer A; Department of Mathematics and Computer Science, Freie Universität Berlin, Arnimallee 12, 14195 Berlin, Germany., Michel J; EaStCHEM School of Chemistry, University of Edinburgh, Edinburgh EH9 3FJ, United Kingdom., Mitchell JA; The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California 95616, United States., Pande VS; Andreessen Horowitz, 2865 Sand Hill Rd, Menlo Park, California 94025, United States.; Department of Structural Biology, Stanford University, Stanford, California 94305, United States., Rodrigues JP; Department of Structural Biology, Stanford University, Stanford, California 94305, United States., Rodriguez-Guerra J; Charité Universitätsmedizin Berlin In silico Toxicology and Structural Bioinformatics, Virchowweg 6, 10117 Berlin, Germany., Simmonett AC; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States., Singh S; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York New York 10065, United States., Swails J; Entos Inc., 9310 Athena Circle, La Jolla, California 92037, United States., Turner P; College of Engineering, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061, United States., Wang Y; Simons Center for Computational Physical Chemistry and Center for Data Science, New York University, 24 Waverly Place, New York, New York 10004, United States., Zhang I; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York New York 10065, United States.; Tri-Institutional PhD Program in Computational Biology and Medicine, Weill Cornell Medical College, Cornell University, New York, New York 10065, United States., Chodera JD; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York New York 10065, United States., De Fabritiis G; Acellera Laboratories, C Dr Trueta 183, 08005 Barcelona, Spain.; Computational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), C Dr. Aiguader 88, 08003 Barcelona, Spain.; ICREA, Passeig Lluis Companys 23, 08010 Barcelona, Spain., Markland TE; Department of Chemistry, Stanford University, Stanford, California 94305, United States.

Publikováno v: The journal of physical chemistry. B [J Phys Chem B] 2024 Jan 11; Vol. 128 (1), pp. 109-116. Date of Electronic Publication: 2023 Dec 28.