Results of the Project

Themes of the Project

Quantum Chemical Simulation: The Next Generation

Quantum Molecular Interaction Analysis

Nano-scale Device Simulation

Fluid Dynamics Simulation: The Next Generation

Structural Analysis: The Next Generation

Platform of Problem Solving Environment

High-Performance Computing Middleware

Outline of the Project




Site Map

Internal Access

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:The Next Generation


The accurate quantum chemical applications for proteins becomes a valuable tool for the realistic study of bio- and nano-technology in the post genomic age
We will develop the new quantum chemical software based on ProteinDF, which is suited for the simulation on proteins. It will support quantum chemical calculation of a 1,000 residues proteins, ab initio molecular dynamics calculation of a dozens of residues proteins, and the integrated environment through which we can easily and intuitively operate the simulation.
In addition, all-electron and/or structural optimization calculations of important proteins will be carried out systematically, and a database of the computational results will be constructed. Coupling of these targets, we will aim at development of the global standard software and database.

Logo mark of ProteinDF.

The 3D graphics of HOMO in d6-low-spin ferrocytochrome c calculated by ProteinDF. The isosurface values are 0.05 (above left), 0.005 (above right), 0.0005 (below left) and 0.00005 (below right), respectively. The scale of (A) is magnified twice.

A notion of this study.


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