************第３８回尾張コンプレックスセミナー*************
題 目： フラグメント分子軌道法による生体分子量子化学計算
Title ： Quantum chemical calculation of biomolecular systems
using fragment molecular orbital method
発 表 者： 石川 岳志
Speaker ： Takeshi Ishikawa
所 属 ：岐阜大学，人獣感染防御研究センター
Affiliation： Division of Prion Research, Center for Emerging Infectious
Diseases, Gifu University
日 時： ８月２６日（木）午後２時〜
Date ： Thurs. Aug. 26th, 2:00pm (Almost one hour)
場 所： 情報科学研究科４階演習室
（４Ｆエレベータを降りてすぐ右の部屋）
Place ： Seminar Room (4F), Graduate School of Information
Science
Abstract：
In recent years, ab initio quantum chemical calculations have been
applied to large molecules including biomolecular systems. The
fragment molecular orbital (FMO) method is one of the most
efficient approaches for quantum mechanical investigation of such
molecules. In the FMO method, a target system is divided into small
fragments and only calculations of fragments and pairs of fragments
are required for evaluating the total properties. Additionally, we can
obtain the inter fragment interaction energy (IFIE), which is known
to be a useful quantity for analyzing intermolecular interactions.
The FMO method has also been used for calculations of energy
gradient, by which geometry optimizations or molecular dynamics
simulations were performed.
In this seminar, I will explain the theoretical aspects of the FMO
method together with some applications of the FMO method to
real biomolecular systems. After that, I will talk about calculations
using the FMO energy gradient.
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