Frontier Simulation Software for Industrial Science

Collabolative Research Center of Frontier Simulation Software for Industrial ScienceInstitute of Industrial Science, University of Tokyo4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan

- Quantum chemical simulation and Quantum molecular interaction analysis -

The 2nd workshop was closed on Friday Nov.1, 2002.

Greeting
In 2002 the project of "Frontier Simulation Software for Industrial Science" starts at Institute of Industrial Science (IIS), University of Tokyo, as a research project of IT-program under Research Revolution 2002 organized by Ministry of Education, Culture, Sport, Science and Technology. This project investigates the five research topics of computational science which leads a new generation industries.

	1.	Quantum chemical simulation -The next generation- for direct analysis of proteins
	2.	Quantum molecular interaction analysis for receptor ligand docking
	3.	Nano-scale Device Simulation for new generation LSI design
	4.	Fluid dynamics simulation -The next generation- for turbulence, combustion and multiphase flows in energy problems
	5.	Structural analysis -The next generation- for supporting complex and multi-scale structure design

And, for supporting the above simulation software on the new generation computer and network, we also develop

	6.	Platform of Problem Solving Environment
	7.	High Performance Computing Middleware (We also develop for supporting the above simulation software on the new generation computer and network.)

This research project will be interconnected with various science and engineering fields and open to industrial world, educational institutions and research organizations. Therefore, we hold "Workshop on Frontier Simulation Software" continuously(once per a month). At the 2nd Workshop on Frontier Simulation Software, we will introduce two projects -Quantum chemical simulation and Quantum molecular interaction analysis-. We hope many people, who are interested in developing and applying numerical simulation software, will take part in this workshop.

Prof. Toshio Kobayashi
Collaborative Research Center of Frontier Simulation Software for Industrial Science,
Institute of Industrial Science, the University of Tokyo

Program (November 1, 2002 (Fri) 13:30-17:30)

13:30~13:40	Greeting from Toshio KOBAYASHI, Professor I.I.S. University of Tokyo
Session
13:40~14:05	Future of An all-electron calculation of an antihypertensive protein Hiroshi KASHIWAGI, Emeritus professor Kyusyu Institute of Technology
14:05~14:50	Outline of the "quantum chemical simulation" project Fumitoshi Sato, Visiting associate professor I.I.S. University of Tokyo
14:50~15:15	Object-oriented programming and parallel computing on proteinDF Tamotsu YOSHIHIRO, Collaborative researcher I.I.S. University of Tokyo
15:15~15:30	Break
15:30~16:15	Outline of the"Quantum molecular interaction analysis" project Tatshuya NAKANO, Senior researcher, the National Institute of Health Sciences (NIHS)
16:15~16:40	Predictive algorithm for in silico screening system Toshiyuki SATO, Project leader, Advancesoft corp.
16:40~17:05	Target database -integrated database system for ligand compounds- Kotoko NAKATA, Head of the second section, the National Institute of Health Sciences (NIHS)
17:05~17:30	Discussion
17:30	Close

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