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 Team leder, Makoto Taiji

Team Leader
Makoto Taiji D.Sci.

Laboratory for Computational Molecular Design

LocationOsaka / Quantitative Biology Buildings


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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 BDR, 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.

Research Theme

Selected Publications

Komatsu TS, Okimoto N, Koyama YM, et al.
Drug binding dynamics of the dimeric SARS-CoV-2 main protease, determined by molecular dynamics simulation.
Scientific Reports 10, 16986 (2020) doi: 10.1038/s41598-020-74099-5

Takaoka Y, Iwahashi M, Chini A, et al.
A rationally designed JAZ subtype-selective agonist of jasmonate perception.
Nature Communications 9, 3654 (2018) doi: 10.1038/s41467-018-06135-y

Otsuka T, Okimoto N, Taiji M.
Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method.
Journal of Computational Chemistry 36(30), 2209-2218 (2015) doi: 10.1002/jcc.24055

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

Ohno Y, Yokota R, Koyama H, et al.
Petascale molecular dynamics simulation using the fast multipole method on K computer.
Computer Physics Communications 185(10), 2575-2585 (2014) doi: 10.1016/j.cpc.2014.06.004

Ohmura I, Morimoto G, Ohno Y, et al.
MDGRAPE-4: a special-purpose computer system formolecular dynamics simulations.
Philosophical Transactions of the Royal Society a-Mathematical Physical and Engineering Sciences 372(2021), 20130387 (2014) doi: 10.1098/rsta.2013.0387

Kondo HX, Taiji M.
Enhanced exchange algorithm without detailed balance condition for replica exchange method.
Journal of Chemical Physics 138(24), 244113 (2013) doi: 10.1063/1.4811711

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