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RIKEN Quantitative Biology Center

Laboratory for Computational Molecular Design

Group Director: Makoto Taiji (D. Sci.)
Makoto  Taiji(D. Sci.)

The Computational Molecular Design Group aims to simulate biomolecular interactions and to design effective molecular regulators using large-scale computer simulations. X-ray crystallography and NMR studies provide a large number of 3D structures of biomolecules, and advances in molecular detection technologies have greatly improved our understandings of intracellular molecular behaviors. To connect molecular behavior with molecular structure and to predict molecular functions, however, require large scale, atomic level molecular simulations. We are therefore focusing on molecular dynamics (MD) and quantum chemistry simulations to study this relationship in large biomolecules. Through collaboration with groups inside and outside QBiC, we are designing novel compounds for various target biomolecules by utilizing our computational techniques. Furthermore, by developing exclusive high-performance computers, we aim to achieve unprecedented long-term MD simulations.

Main Research Field


Related Research Fields

Interdisciplinary science and engineering


  • Special-purpose computer
  • Molecular Dynamics simulations
  • Computational Drug Design
  • Computational Chemistry
  • High-Performance Computing

Selected Publications

  1. Otsuka, T., Okimoto, N. & Taiji, M.:
    "Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method"
    J. Comput. Chem. 36, 2209-2218 (2015)
  2. Yamagishi, J., Okimoto, N., Morimoto, G. & Taiji, M.:
    "A New Set of Atomic Radii for Accurate Estimation of Solvation Free Energy by Poisson-Boltzmann Solvent Model"
    J. Comput. Chem. 35, 2132-2139 (2014)
  3. Ohno, Y., Yokota, R., Koyama, H., Morimoto, G., Hasegawa, A., et al.:
    "Petascale molecular dynamics simulation using the fast multipole method on K computer"
    Comput. Phys. Commun. 185, 2575-2585 (2014)
  4. Ohmura, I., Morimoto, G., Ohno, Y., Hasegawa, A. & Taiji, M.:
    "MDGRAPE-4: a special-purpose computer system formolecular dynamics simulations"
    Philosophical Transactions of the Royal Society a-Mathematical Physical and Engineering Sciences 372, 20130387 (2014)
  5. Kondo, H. X. & Taiji, M.:
    "Enhanced exchange algorithm without detailed balance condition for replica exchange method"
    J. Chem. Phys. 138, 244113 (2013)
  6. Kondo, H. X., Okimoto, N., Morimoto, G. & Taiji, M.:
    "Free-Energy Landscapes of Protein Domain Movements upon Ligand Binding"
    J. Phys. Chem. B 115, 7629-7636 (2011)
  7. Hamada, T., Narumi, T., Yokota, R., Yasuoka, K., Nitadori, K. & Taiji, M.:
    "42 TFlops hierarchical N-body simulations on GPUs with applications in both astrophysics and turbulence"
    Proc. Supercomputing 2009 , 62 (2009)
  8. Okimoto, N., Futatsugi, N., Fuji, H., Suenaga, A., Morimoto, G., et al.:
    "High-Performance Drug Discovery: Computational Screening by Combining Docking and Molecular Dynamics Simulations"
    PLoS Comput. Biol. 5, e1000528 (2009)
  9. Ohno, Y., Nishibori, E., Narumi, T., Koishi, T., Tahirov, T. H., et al.:
    "A 281 Tflops Calculation for X-ray Protein Structure Analysis with Special-Purpose Computers MDGRAPE-3 "
    In Proceedings of the SC07 (2007)
  10. Narumi, T., Ohno, Y., Okimoto, N., Koishi, T., Suenaga, A., et al.:
    "A 55 TFLOPS Simulation of Amyloid-forming Peptides from Yeast Prion Sup35 with the Special-purpose Computer System MDGRAPE-3"
    In Proceedings of the SC06 (2006)

Lab Members

Principal Investigator

Makoto Taiji
Group Director

Core Members

Yousuke Ohno
Senior Scientist
Noriaki Okimoto
Senior Scientist
Shigeo Fujita
Senior Scientist
Yoshinori Hirano
Research Scientist
Yohei Koyama
Research Scientist
Takao Otsuka
Research Scientist
Teruhisa Komatsu
Research Scientist
Mitsugu Araki
Research Scientist
Hiroaki Saito
Research Scientist
Gentaro Morimoto
Technical Scientist
Hao Zhang
Postdoctoral Researcher
Aki Hasegawa
Research Associate
Itta Ohmura
Research Associate


Contact information

2F, QBiC Building B,
6-2-4, Furuedai
Suita, Osaka
565-0874 JAPAN

Email: taiji [at]

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