RIKEN Advanced Institute for Computational Science

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OVERVIEW 計算科学研究機構とは

Computational Biophysics Research Team

Depicting the Motion of a Biomolecule to Detail Its Function

Employing large-scale biomolecular simulations on the K computer, we can elucidate the structure and motion of protein molecules in a cell–something not possible before. To achieve this, we have developed the methodology and programs for performing high-speed computation of these simulations and have incorporated them into a software package named GENESIS(GENeralized Ensemble SImulation Systems), which we will provide to users of the K computer. The package includes programs for multi-scale/multi-resolution free-energy calculation; replica-exchange molecular dynamics simulation; and a parallel program for molecular dynamics calculation. Together, they aid better understanding of biological phenomena and provide a basis for innovative drug development and molecular design.

Team Introduction

Large-scale biomolecular simulations can detail new biological phenomena

Team Leader Yuji SUGITA

Team Leader
Yuji SUGITA

RIKEN AICS Annual Report
FY2015
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