タンパク質の第一原理電子状態計算 : 生体化学反応の理論的解析を目指して(<特集>シミュレーションが創る21世紀の技術)

概要

論文の詳細を見る
Information of electronic state of biomolecules such as protein is indispensable to understanding of property of biomolecules and mechanism of biochemical reactions. Molecular orbital calculation is applied to simulate its electronic states. However molecular orbital calculation for large scale system as biosystem is very difficult to execute even on supercomputer because the amount of calculation is proportionally increased with the fourth power of system size. In order to realize low cost and personal execution of ab initio MO, we are developing a special purpose computer for molecular orbital calculation : MOEngine to increase calculation power. A novel method : the fragment MO method was also developed to decrease the amount of computation inn MO calculation. We report that the calculation of electronic state of biomolecule will be inexpensively and personally executable using MOEngine and the fragment MO method showing some examples.
日本シミュレーション学会の論文
2000-12-15