Theory and development of in silico molecular design method based on FMO-LCMO method
| Project/Area Number |
26860084
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Drug development chemistry
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| Research Institution | Institute of Physical and Chemical Research |
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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)
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| Project Period (FY) |
2014-04-01 – 2018-03-31
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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2016: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2015: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2014: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
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| 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 / 1電子軌道 / フラグメント分子軌道法 / フラグメント分子軌道 |
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| 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.
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Report
(5 results)
Research Products
(13 results)
