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Machine learning approaches for analyzing and enhancing molecular dynamics simulations
Affiliation:1. Biophysics Program and Institute for Physical Science and Technology, University of Maryland, College Park, MD 20742, USA;2. Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai, One Gustave L. Levy Place, Box 1677, New York, NY 10029, USA;3. Department of Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland, College Park, MD 20742, USA;1. School of Mechanical and Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, 639798, Singapore;2. Department of Mechanical Engineering, Birla Institute of Technology and Science, BITS Pilani, K.K. Birla Goa Campus, Zuarinagar, Goa 403726, India;3. The State Key Laboratory of Digital Manufacturing Equipment and Technology, 1037 Luoyu Road, Huazhong University of Science and Technology, Wuhan 430074, China;4. Department of Mechanical Engineering, Birla Institute of Technology and Science, Pilani, India;1. Computational Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA;2. Department of Mathematics and Computer Science, Freie Universität Berlin, Arnimallee 6, 14195 Berlin, Germany;1. Department of Mathematics and Computer Science, FU Berlin, Arnimallee 6, 14195 Berlin, Germany;2. Center for Theoretical Biological Physics, and Department of Chemistry, Rice University, 6100 Main Street, Houston, TX 77005, United States;1. The Hong Kong University of Science and Technology-Shenzhen Research Institute, Hi-Tech Park, Nanshan, Shenzhen 518057, China;2. Department of Chemistry, Center of Systems Biology and Human Health, State Key Laboratory of Molecular Neuroscience, The Hong Kong University of Science and Technology, Kowloon, Hong Kong;3. Bioengineering Graduate Program, The Hong Kong University of Science and Technology, Kowloon, 4Hong Kong Center for Neurodegenerative Diseases, Hong Kong;1. Computational Biophysiscs Laboratory (GRIB-IMIM), Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), Doctor Aiguader 88, 08003 Barcelona, Spain;2. Institució Catalana de Recerca i Estudis Avançats (ICREA), Passeig Lluis Companys 23, Barcelona 08010, Spain;1. Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, NY 14260, United States;2. Computational and Data-Enabled Science and Engineering Graduate Program, University at Buffalo, The State University of New York, Buffalo, NY 14260, United States;3. New York State Center of Excellence in Materials Informatics, Buffalo, NY 14203, United States
Abstract:
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