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Open Access
Peer-reviewed
Research Article
High-Performance Drug Discovery: Computational Screening by Combining Docking and Molecular Dynamics Simulations
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Noriaki Okimoto ,
Contributed equally to this work with: Noriaki Okimoto, Noriyuki Futatsugi, Atsushi Suenaga
* E-mail: 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
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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
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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
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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
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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
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Ryoko Yanai,
Affiliation High-performance Molecular Simulation Team, Computational Systems Biology Research Group, Advanced Computational Sciences Department, RIKEN Advanced Science Institute, Yokohama, Kanagawa, Japan
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Yousuke Ohno,
Affiliation High-performance Computing Team, Integrated Simulation of Living Matter Group, Computational Science Research Program, RIKEN, Yokohama, Kanagawa, Japan
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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
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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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High-Performance Drug Discovery: Computational Screening by Combining Docking and Molecular Dynamics Simulations
- Noriaki Okimoto,
- Noriyuki Futatsugi,
- Hideyoshi Fuji,
- Atsushi Suenaga,
- Gentaro Morimoto,
- Ryoko Yanai,
- Yousuke Ohno,
- Tetsu Narumi,
- Makoto Taiji
- Published: October 9, 2009
- https://doi.org/10.1371/journal.pcbi.1000528