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Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.

Autor: Acharya A; School of Physics, Georgia Institute of Technology, Atlanta, GA 30332., Agarwal R; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.; The University of Tennessee, Knoxville. Department of Biochemistry & Cellular and Molecular Biology, 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville, TN, 37996.; Graduate School of Genome Science and Technology, University of Tennessee, Knoxville, TN, 37996., Baker M; Computer Science and Mathematics Division, Oak Ridge National Lab, Oak Ridge, TN 37830., Baudry J; The University of Alabama in Huntsville, Department of Biological Sciences. 301 Sparkman Drive, Huntsville, AL 35899., Bhowmik D; Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831., Boehm S; Computer Science and Mathematics Division, Oak Ridge National Lab, Oak Ridge, TN 37830., Byler KG; The University of Alabama in Huntsville, Department of Biological Sciences. 301 Sparkman Drive, Huntsville, AL 35899., Coates L; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831., Chen SY; Computational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973., Cooper CJ; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.; Graduate School of Genome Science and Technology, University of Tennessee, Knoxville, TN, 37996., Demerdash O; Biosciences Division, Oak Ridge National Lab, Oak Ridge, TN 37830., Daidone I; Department of Physical and Chemical Sciences, University of L'Aquila, I-67010 L'Aquila, Italy., Eblen JD; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.; The University of Tennessee, Knoxville. Department of Biochemistry & Cellular and Molecular Biology, 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville, TN, 37996., Ellingson S; University of Kentucky, Division of Biomedical Informatics, College of Medicine, UK Medical Center MN 150, Lexington KY, 40536., Forli S; Scripps Research, La Jolla, CA, 92037., Glaser J; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37830., Gumbart JC; School of Physics, Georgia Institute of Technology, Atlanta, GA 30332., Gunnels J; HPC Engineering, Amazon Web Services, Seattle, WA 98121., Hernandez O; Computer Science and Mathematics Division, Oak Ridge National Lab, Oak Ridge, TN 37830., Irle S; Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831.; Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831.; Bredesen Center for Interdisciplinary Research and Graduate Education, University of Tennessee, Knoxville, TN 37996., Larkin J; NVIDIA Corporation, Santa Clara, CA 95051., Lawrence TJ; Biosciences Division, Oak Ridge National Lab, Oak Ridge, TN 37830., LeGrand S; NVIDIA Corporation, Santa Clara, CA 95051., Liu SH; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.; The University of Tennessee, Knoxville. Department of Biochemistry & Cellular and Molecular Biology, 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville, TN, 37996., Mitchell JC; Biosciences Division, Oak Ridge National Lab, Oak Ridge, TN 37830., Park G; Computational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973., Parks JM; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.; The University of Tennessee, Knoxville. Department of Biochemistry & Cellular and Molecular Biology, 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville, TN, 37996.; Graduate School of Genome Science and Technology, University of Tennessee, Knoxville, TN, 37996., Pavlova A; School of Physics, Georgia Institute of Technology, Atlanta, GA 30332., Petridis L; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.; The University of Tennessee, Knoxville. Department of Biochemistry & Cellular and Molecular Biology, 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville, TN, 37996., Poole D; NVIDIA Corporation, Santa Clara, CA 95051., Pouchard L; Computational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973., Ramanathan A; Data Science and Learning Division, Argonne National Lab, Lemont, IL 60439., Rogers D; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37830., Santos-Martins D; Scripps Research, La Jolla, CA, 92037., Scheinberg A; Jubilee Development, Cambridge MA 02139., Sedova A; Biosciences Division, Oak Ridge National Lab, Oak Ridge, TN 37830., Shen S; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.; The University of Tennessee, Knoxville. Department of Biochemistry & Cellular and Molecular Biology, 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville, TN, 37996.; Graduate School of Genome Science and Technology, University of Tennessee, Knoxville, TN, 37996., Smith JC; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.; The University of Tennessee, Knoxville. Department of Biochemistry & Cellular and Molecular Biology, 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville, TN, 37996., Smith MD; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.; The University of Tennessee, Knoxville. Department of Biochemistry & Cellular and Molecular Biology, 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville, TN, 37996., Soto C; Computational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973., Tsaris A; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37830., Thavappiragasam M; Biosciences Division, Oak Ridge National Lab, Oak Ridge, TN 37830., Tillack AF; Scripps Research, La Jolla, CA, 92037., Vermaas JV; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37830., Vuong VQ; Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831.; Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831.; Bredesen Center for Interdisciplinary Research and Graduate Education, University of Tennessee, Knoxville, TN 37996., Yin J; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37830., Yoo S; Computational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973., Zahran M; Department of Biological Sciences, New York City College of Technology, The City University of New York (CUNY), Brooklyn, NY 11201., Zanetti-Polzi L; CNR Institute of Nanoscience, I-41125 Modena, Italy.

Publikováno v: ChemRxiv : the preprint server for chemistry [ChemRxiv] 2020 Jul 29. Date of Electronic Publication: 2020 Jul 29.

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