Theory and development of in silico molecular design method based on FMO-LCMO method

2017 Fiscal Year Final Research Report

• Project/Area Number: 26860084
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Drug development chemistry
• Research Institution: Institute of Physical and Chemical Research
• Principal Investigator: Otsuka Takao 国立研究開発法人理化学研究所, 生命システム研究センター, 研究員 (30465968)
• Project Period (FY): 2014-04-01 – 2018-03-31
• Keywords: インシリコ創薬 / 大規模電子状態計算 / 分子軌道法 / 分子間相互作用 / 計算分子設計

Outline of Final Research Achievements

In order to develop the compound optimization in the field of drug discovery furthermore, we introduced a large-scale one-electron orbital computational technique, called FMO-LCMO method. With the detailed studies for the calculation conditions, we have succeeded in computing the large-scale molecular orbitals of protein-ligand binding systems and have obtained the details of the electronic structure of ligand buried in a protein. We showed that the FMO-LCMO calculations has a high potential as one of the molecular design method.

Free Research Field

理論化学