2011 Fiscal Year Final Research Report
Development of inter-molecular interaction theory for excited states
| Project/Area Number |
21685002
|
|---|
| Research Category |
Grant-in-Aid for Young Scientists (A)
|
| Allocation Type | Single-year Grants |
|---|
| Research Field |
Physical chemistry
|
|---|
| Research Institution | Kyoto University |
|---|
Principal Investigator |
HASEGAWA Jun-ya 京都大学, 福井謙一記念研究センター, 准教授 (30322168)
|
|---|
| Project Period (FY) |
2009 – 2011
|
| Keywords | 理論化学 / 量子化学 / 電子状態理論 / マルチフィジクス理論 / 励起状態理論 / 分子間相互作用 / 光機能性蛋白質 / カラーチューニング |
|---|
| Research Abstract |
Depending on molecular environment, some photo-functional proteins(human visual cone pigments and fluorescent proteins) significantly change their photo-absorption/emission energy. We performed quantum chemical calculations to analyze the mechanism. We found that, upon excitation, the charge distributions of the chromophores change significantly and the proteins produce polarized electrostatic potential. These two facts cause a synergy effect on the excitation energy. We also found that the wave functions of amino acids close to the chromophore also affect the excitation energy in some retinal proteins. To analyze the electronic effect of the protein environment, we have developed a new localization scheme that can localize MOs into predefined shapes and regions. This localization scheme was applied to analyze the pathway for the excitation transfer.
|
