In Silico Screening for New Drug and Computational Chemistry

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  • TAKADA Toshikazu
    Fundamental and Environmental Research Laboratories, NEC Corporation Present address: Research Program for Computational Science, RIKEN

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  • 創薬と計算化学
  • ソウヤク ト ケイサン カガク

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Abstract

A theoretical framework called QM/MM (Quantum Mechanics/Molecular Mechanics) is attracting considerable attention as a new approach to the handling of large scale bio-related molecules like proteins in membrane and solution. In the scheme, molecular regions of interest are described in quantum mechanical terms and the rest of the complex molecular system in classical manner, i.e., molecular mechanics. Since computational effort for the QM region increases roughly in proportion to the third power of the number of atoms, computational time is drastically decreased by choosing the QM space as small as possible. In this article, the basic concept of the QM/MM theory and a new attempt to overcome their problems in actual simulations are given. An application to new drug design is introduced, which has been developed in the BioGrid project organized by Osaka University and others.

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