タンパク質全電子計算におけるモデル化学に関する研究

摘要

All-electron calculations of protein using various exchange-correlations functional and basis sets were carried out. Based on these results, we have evaluated the dependencies of fundamental physical properties on theoretical model and basis set. In the quantum calculations of large molecule such as proteins, the easy way of precise theoretical method and large basis set makes explosive high computational costs. In this report, we present a model chemistry which gives good chemical properties and economical computational costs for all-electron calculation for proteins.%タンパク質全電子密度汎関数計算を様々な交換相関汎関数や基底関数を用いて行い，基本的な物理量における計算方法依存性，基底関数依存性を評価した．タンパク質のよう。な巨大分子の量子化学計算では，高精度な計算方法・大きな基底関数の安易な選択は，爆発的な計算コストの増大をもたらす．本研究において，シミュレーションに要求される精度を保ちつつ，計算コストを抑える，タンパク質全電子計算に適したモデル化学の指標を示すことができた．