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High-Performance Drug Discovery: Computational Screening by Combining Docking and Molecular Dynamics Simulations

  • Noriaki Okimoto ,

    Contributed equally to this work with: Noriaki Okimoto, Noriyuki Futatsugi, Atsushi Suenaga

    okimoto@gsc.riken.jp

    Affiliations High-performance Molecular Simulation Team, Computational Systems Biology Research Group, Advanced Computational Sciences Department, RIKEN Advanced Science Institute, Yokohama, Kanagawa, Japan, High-performance Computing Team, Integrated Simulation of Living Matter Group, Computational Science Research Program, RIKEN, Yokohama, Kanagawa, Japan

  • Noriyuki Futatsugi ,

    Contributed equally to this work with: Noriaki Okimoto, Noriyuki Futatsugi, Atsushi Suenaga

    Affiliations High-performance Molecular Simulation Team, Computational Systems Biology Research Group, Advanced Computational Sciences Department, RIKEN Advanced Science Institute, Yokohama, Kanagawa, Japan, High-performance Computing Team, Integrated Simulation of Living Matter Group, Computational Science Research Program, RIKEN, Yokohama, Kanagawa, Japan

  • Hideyoshi Fuji,

    Affiliations High-performance Molecular Simulation Team, Computational Systems Biology Research Group, Advanced Computational Sciences Department, RIKEN Advanced Science Institute, Yokohama, Kanagawa, Japan, Graduate School of Pharmaceutical Sciences, Chiba University, Chiba, Japan

  • Atsushi Suenaga ,

    Contributed equally to this work with: Noriaki Okimoto, Noriyuki Futatsugi, Atsushi Suenaga

    Affiliation High-performance Molecular Simulation Team, Computational Systems Biology Research Group, Advanced Computational Sciences Department, RIKEN Advanced Science Institute, Yokohama, Kanagawa, Japan

  • Gentaro Morimoto,

    Affiliations High-performance Molecular Simulation Team, Computational Systems Biology Research Group, Advanced Computational Sciences Department, RIKEN Advanced Science Institute, Yokohama, Kanagawa, Japan, High-performance Computing Team, Integrated Simulation of Living Matter Group, Computational Science Research Program, RIKEN, Yokohama, Kanagawa, Japan

  • Ryoko Yanai,

    Affiliation High-performance Molecular Simulation Team, Computational Systems Biology Research Group, Advanced Computational Sciences Department, RIKEN Advanced Science Institute, Yokohama, Kanagawa, Japan

  • Yousuke Ohno,

    Affiliation High-performance Computing Team, Integrated Simulation of Living Matter Group, Computational Science Research Program, RIKEN, Yokohama, Kanagawa, Japan

  • Tetsu Narumi,

    Affiliations High-performance Molecular Simulation Team, Computational Systems Biology Research Group, Advanced Computational Sciences Department, RIKEN Advanced Science Institute, Yokohama, Kanagawa, Japan, Department of Computer Science, The University of Electro-Communications, Chofu-shi, Tokyo, Japan

  • Makoto Taiji

    Affiliations High-performance Molecular Simulation Team, Computational Systems Biology Research Group, Advanced Computational Sciences Department, RIKEN Advanced Science Institute, Yokohama, Kanagawa, Japan, High-performance Computing Team, Integrated Simulation of Living Matter Group, Computational Science Research Program, RIKEN, Yokohama, Kanagawa, Japan

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