2009 Fiscal Year Final Research Report
Free Energy Surfaces and Dynamics of Chemical Reactions in Solution
| Project/Area Number |
18066008
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas
|
| Allocation Type | Single-year Grants |
|---|
| Review Section |
Science and Engineering
|
|---|
| Research Institution | Kyoto University |
|---|
Principal Investigator |
KATO Shigeki Kyoto University, 大学院・理学研究科, 教授 (20113425)
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
YAMAMOTO Takeshi 京都大学, 大学院・理学研究科, 助教 (30397583)
|
|---|
| Project Period (FY) |
2006 – 2009
|
| Keywords | 理論化学 / 化学反応 / ダイナミックス / 溶液 / 励起状態 / 酵素反応 |
|---|
| Research Abstract |
Method development and applications have been made for studying hemical reactions in solution and protein environments. New theoretical methods have een developed called LRFE-SCF, RISM-MP2, and QM/MM-MF methods. To elucidate the echanism of photochemical processes in condensed phase, we proposed a new omputational framework for locating minimum energy conical intersection based on on-equilibrium free energy surfaces. We also developed a new molecular mechanical force ield for proteins using charge response kernel (CRK) and applied it to the study of lectronic polarization effects on proteins and ionic liquids.
|
