2013 Fiscal Year Final Research Report
Design and Reaction Control of Mutant Enzymes by Quantum Chemical Calculations
| Project/Area Number |
22245028
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (A)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
Chemistry related to living body
|
|---|
| Research Institution | Kyushu University |
|---|
Principal Investigator |
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
SHIOTA Yoshihito 九州大学, 先導物質化学研究所, 助教 (70335991)
KAMACHI Takashi 九州大学, 先導物質化学研究所, 助教 (40403951)
|
|---|
| Project Period (FY) |
2010-04-01 – 2014-03-31
|
| Keywords | 量子化学計算 / 酵素反応 / 触媒反応 / 接着 / 電子輸送 |
|---|
| Research Abstract |
We have carried out theoretical studies on the structure-reactivity relationship of enzymes and computational mutation analysis about reaction control using large-scale quantum chemical calculations. We turned our attention to various subjects such as methane hydroxylation by metalloenzymes, reaction mechanism B12-depebdent diol dehydratase, nitrogen fixation by metal complex catalysts, mechanism for the production of hydrogen peroxide, hydrogen production by water splitting, chemical reaction mechanism on metal surface, orbital theory of quantum transport, molecular magnetism, and adhesion between metal surface and epoxy resin.
|
Research Products
(112 results)
-
-
-
-
-
[Journal Article] Roles of Carboxylate Donors in O-O Bond Scission of Peroxodiiron(III) to High-Spin Oxodiiron(IV) with a New Carboxylate-Containing Dinucleating Ligand2014
Author(s)
M. Kodera, T. Tsuji, T. Yasunaga, Y. Kawahara, T. Hirano, Y. Hitomi, T. Nomura, T. Ogura, Y. Kobayashi, Sajith P. K., Y. Shiota, and K. Yoshizawa
-
Journal Title
Chem. Sci
Volume: (in press)
Peer Reviewed
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[Journal Article] Reversible Electron Transfer in a Linear {Fe_2Co} Trinuclear Complex Induced by Thermal Treatment and Photoirradiation2012
Author(s)
T. Liu, D.-P. Dong, S. Kanegawa, S. Kang, O. Sato, Y. Shiota, K. Yoshizawa, S. Hayami, S. Wu, and C.-Y. Duan
-
Journal Title
Angew. Chem., Int. Ed
Volume: 51
Pages: 4367-4370
Peer Reviewed
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[Journal Article] Phosphine Sulfides as an Anchor Unit for Single Molecule Junction2011
Author(s)
A. Fukazawa, M. Kiguchi, S. Tange, Y. Ichihashi, Q. Zhao, T. Takahashi, T. Konishi, K. Murakoshi, Y. Tsuji, A. Staykov, K. Yoshizawa, and S. Yamaguchi
-
Journal Title
Chem. Lett (Selected as "Editor's Choice")
Volume: 40
Pages: 174-176
Peer Reviewed
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[Journal Article] Theoretical Study on Activation and Protonation of Dinitrogen on Cubane-Type MIr_3S_4 Clusters (M = V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru, and W)2010
Author(s)
H. Tanaka, F. Ohsako, H. Seino, Y. Mizobe, and K. Yoshizawa
-
Journal Title
Inorg. Chem
Volume: 49
Pages: 2464-2470
Peer Reviewed
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
