| 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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| 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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