BDR researchers coming from diverse research fields are working together to achieve higher goals.

Seminars & Symposia

Seminars & Symposia

BDR hosts annual symposium and regular seminars inviting international scientists in life science.

Careers & Study

Careers & Study

BDR embraces people from diverse backgrounds, and strives to create an open and supportive setting for research.



BDR communicates the appeal and significance of our research to society through the use of various media and activities.



From research, events, people and everything in between, find out what’s going on at RIKEN BDR.

About Us

About Us

Exploring the scientific foundations of life through interdisciplinary approaches to address society’s problems.

Photo of Unit leder, Makoto Taiji

Unit Leader
Makoto Taiji D.Sci.

Drug Discovery Molecular Simulation Platform Unit

Location Kobe / Integrated Innovation Building

E-mail taiji[at]riken.jp

Please replace [at] with @.

This unit aims to use leading computational technologies using large-scale, high-speed supercomputers for in silico drug discovery. In particular, we are focusing on molecular simulation technologies to predict high-precision binding affinity, taking into account the dynamics of complex structures consisting of proteins and other low molecular compounds while in aqueous solution for better estimations on binding affinities and other drug efficacy parameters. Such studies will help identify drug behavior at the molecular level and help predict what structural formulas make for highly effective and selective drug candidates.

Research Theme

  • Large-scale, high-speed super computing for in silico drug discovery
  • In silico screening of drug compounds for protein targets
  • Developing of high affinity compounds based on the simulations from (2)

Selected Publications

Okimoto N, Suenaga A, Taiji M.
Evaluation of protein–ligand affinity prediction using steered molecular dynamics simulations.
Journal of Biomolecular Structure and Dynamics 35(15), 1-11 (2016) doi: 10.1080/07391102.2016.1251851

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.
Journal of Computational Chemistry 35(29), 2132-2139 (2014) doi: 10.1002/jcc.23728

Kondo HX, Okimoto N, Morimoto G, Taiji M.
Free-Energy Landscapes of Protein Domain Movements upon Ligand Binding.
Journal of Physical Chemistry B 115(23), 7629-7636 (2011) doi: 10.1021/jp111902t

Okimoto N, Futatsugi N, Fuji H, et al.
High-Performance Drug Discovery: Computational Screening by Combining Docking and Molecular Dynamics Simulations.
Plos Computational Biology 5(10), e1000528 (2009) doi: 10.1371/journal.pcbi.1000528

Suenaga A, Takada N, Hatakeyama M, et al.
Novel mechanism of interaction of p85 subunit of phosphatidylinositol 3-kinase and ErbB3 receptor-derived phosphotyrosyl peptides.
Journal of Biological Chemistry 280(2), 1321-1326 (2005) doi: 10.1074/jbc.M410436200

Suenaga A, Hatakeyama M, Ichikawa M, et al.
Molecular dynamics, free energy, and SPR analyses of the interactions between the SH2 domain of grb2 and ErbB phosphotyrosyl peptides.
Biochemistry 42(18), 5195-5200 (2003) doi: 10.1021/bi034113h