Abstract
The HPCI (High Performance Computing Infrastructure) project aims to build the research network infrastructure that is to interconnect Japan's high-performance computer, including the K computer. We, RIKEN HPCI Program for Computational Life Sciences are as a part of the HPCI Strategic Program (FY 2010-2015) of the Ministry of Education Culture, Sports, Science and Technology (MEXT), is to resolve challenging problems in the area of medical science, life science and drug discovery. Our goal is to create a computational life-science environment and human network for drug discovery and medical development using the K computer and HPCI network. We aim to innovate for significant social and academic breakthroughs in four research themes: Theme 1: Simulations of biomolecules under cellular environments, Theme 2: Simulation applicable to drug design, Theme 3: Hierarchical integrated simulation for predictive medicine, Theme 4: Large-scale analysis of life data. In this talk, we make a presentation that feature details of theme 2: simulation applicable to drug design, which is simulation for drug design using massively parallel binding free energy calculations. After that, we explain how to build in-silico drug discovery infrastructure towards by using supercomputer infrastructure.
