************第３８回尾張コンプレックスセミナー*************
Title ： Quantum chemical calculation of biomolecular systems
using fragment molecular orbital method
Speaker ： Takeshi Ishikawa
Affiliation： Division of Prion Research, Center for Emerging Infectious
Diseases, Gifu University
Date ： Thurs. Aug. 26th, 2:00pm (Almost one hour)
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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