FMOとMM-PBSA法によるDJ-1タンパク質-リガンド相互作用の解析

重光 保博; 山邉 時雄

doi:10.11545/ciqs.2011.0.P15.0

34th Symposium on Chemical Information and Computer Sciences, Nagasaki

DOI https://doi.org/10.11545/ciqs.2011.0.P15.0

Conference information

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

Co-host: Co-Sponsor: 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)

Poster Session

FMO and MM-PBSA Study on the interaction between DJ-1 protein and ligand compounds

*Yasuhiro Shigemitsu, Tokio Yamabe

Author information

Keywords: DJ-1, FMO, MM-PBSA

CONFERENCE PROCEEDINGS FREE ACCESS

Pages P15

Details

Abstract

The computational estimation of DJ-1 protein and three ligands are presented. Fragment Molecular orbital (FMO) method was employed to compute the protein-ligand binding energies,supplemented with MM-PB(GB)SA method to estimate polarized and non-polarized salvation energies along with entropy based on molecular dynamics simulations. The explicit calculation of dispersion term was performed in FMO-MP2 level.

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