フラグメント分⼦軌道法の多体展開による有⽤な化学情報

Dmitri Fedorov

doi:10.11545/ciqs.2013.0.S2.0

36th Symposium on Chemical Information and Computer Sciences, Tsukuba

DOI https://doi.org/10.11545/ciqs.2013.0.S2.0

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Japanese Society for Information and Systems in Education (Approaval)

Special Lecture

Chemical information obtained from the many-body expansion of the fragment molecular orbital method

*Dmitri Fedorov

Author information

Keywords: fragment molecular orbital, quantum chemistry, many-body expansion, FMO

CONFERENCE PROCEEDINGS FREE ACCESS

Pages S2

Details

Abstract

In the fragment molecular orbital method (FMO) the total quantummechanical energy is decomposed into the energy of fragments (one-body property), pair interactions (two-body effect) and higher order effects (three-body etc), and useful information for drug design and other studies is obtained at the ab initio level. The results from several applications will be discussed.

Corresponding author

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