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Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
Acharya, A; Agarwal, R; Baker, M; Baudry, J; Bhowmik, D; Boehm, S; Byler, K G; Coates, L; Chen, S Y; Cooper, C J; Demerdash, O; Daidone, I; Eblen, J D; Ellingson, S; Forli, S; Glaser, J; Gumbart, J C; Gunnels, J; Hernandez, O; Irle, S; Larkin, J; Lawrence, T J; LeGrand, S; Liu, S-H; Mitchell, J C; Park, G; Parks, J M; Pavlova, A; Petridis, L; Poole, D; Pouchard, L; Ramanathan, A; Rogers, D; Santos-Martins, D; Scheinberg, A; Sedova, A; Shen, S; Smith, J C; Smith, M D; Soto, C; Tsaris, A; Thavappiragasam, M; Tillack, A F; Vermaas, J V; Vuong, V Q; Yin, J; Yoo, S; Zahran, M; Zanetti-Polzi, L.
Afiliação
  • 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.
  • Baker M; The University of Tennessee, Knoxville. Department of Biochemistry & Cellular and Molecular Biology, 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville, TN, 37996.
  • Baudry J; Graduate School of Genome Science and Technology, University of Tennessee, Knoxville, TN, 37996.
  • Bhowmik D; Computer Science and Mathematics Division, Oak Ridge National Lab, Oak Ridge, TN 37830.
  • Boehm S; The University of Alabama in Huntsville, Department of Biological Sciences. 301 Sparkman Drive, Huntsville, AL 35899.
  • Byler KG; Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831.
  • Coates L; Computer Science and Mathematics Division, Oak Ridge National Lab, Oak Ridge, TN 37830.
  • Chen SY; The University of Alabama in Huntsville, Department of Biological Sciences. 301 Sparkman Drive, Huntsville, AL 35899.
  • Cooper CJ; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831.
  • Demerdash O; Computational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973.
  • Daidone I; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.
  • Eblen JD; Graduate School of Genome Science and Technology, University of Tennessee, Knoxville, TN, 37996.
  • Ellingson S; Biosciences Division, Oak Ridge National Lab, Oak Ridge, TN 37830.
  • Forli S; Department of Physical and Chemical Sciences, University of L'Aquila, I-67010 L'Aquila, Italy.
  • Glaser J; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.
  • Gumbart JC; The University of Tennessee, Knoxville. Department of Biochemistry & Cellular and Molecular Biology, 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville, TN, 37996.
  • Gunnels J; University of Kentucky, Division of Biomedical Informatics, College of Medicine, UK Medical Center MN 150, Lexington KY, 40536.
  • Hernandez O; Scripps Research, La Jolla, CA, 92037.
  • Irle S; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37830.
  • Larkin J; School of Physics, Georgia Institute of Technology, Atlanta, GA 30332.
  • Lawrence TJ; HPC Engineering, Amazon Web Services, Seattle, WA 98121.
  • LeGrand S; Computer Science and Mathematics Division, Oak Ridge National Lab, Oak Ridge, TN 37830.
  • Liu SH; Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831.
  • Mitchell JC; Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831.
  • Park G; Bredesen Center for Interdisciplinary Research and Graduate Education, University of Tennessee, Knoxville, TN 37996.
  • Parks JM; NVIDIA Corporation, Santa Clara, CA 95051.
  • Pavlova A; Biosciences Division, Oak Ridge National Lab, Oak Ridge, TN 37830.
  • Petridis L; NVIDIA Corporation, Santa Clara, CA 95051.
  • Poole D; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.
  • Pouchard L; The University of Tennessee, Knoxville. Department of Biochemistry & Cellular and Molecular Biology, 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville, TN, 37996.
  • Ramanathan A; Biosciences Division, Oak Ridge National Lab, Oak Ridge, TN 37830.
  • Rogers D; Computational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973.
  • Santos-Martins D; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.
  • Scheinberg A; The University of Tennessee, Knoxville. Department of Biochemistry & Cellular and Molecular Biology, 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville, TN, 37996.
  • Sedova A; Graduate School of Genome Science and Technology, University of Tennessee, Knoxville, TN, 37996.
  • Shen S; School of Physics, Georgia Institute of Technology, Atlanta, GA 30332.
  • Smith JC; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.
  • Smith MD; 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; NVIDIA Corporation, Santa Clara, CA 95051.
  • Tsaris A; Computational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973.
  • Thavappiragasam M; Data Science and Learning Division, Argonne National Lab, Lemont, IL 60439.
  • Tillack AF; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37830.
  • Vermaas JV; Scripps Research, La Jolla, CA, 92037.
  • Vuong VQ; Jubilee Development, Cambridge MA 02139.
  • Yin J; Biosciences Division, Oak Ridge National Lab, Oak Ridge, TN 37830.
  • Yoo S; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.
  • Zahran M; The University of Tennessee, Knoxville. Department of Biochemistry & Cellular and Molecular Biology, 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville, TN, 37996.
  • Zanetti-Polzi L; Graduate School of Genome Science and Technology, University of Tennessee, Knoxville, TN, 37996.
ChemRxiv ; 2020 Jul 29.
Article em En | MEDLINE | ID: mdl-33200117
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: ChemRxiv Ano de publicação: 2020 Tipo de documento: Article
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: ChemRxiv Ano de publicação: 2020 Tipo de documento: Article