|
|||||
|
|
Quantum chemistry investigation on the active site of Mn-SOD |
|
| Authors: | X H Liu M Sun J J Yue Y X Yin X L Liu F M Miao |
| Institution: | a College of Chemistry and Life Science, Tianjin Normal University, Tianjin 300074, People's Republic of China b The Key Laboratory of Bioorganic Phosphorous Chemistry, Department of Chemistry, Tsinghua University, Beijing 100084, People's Republic of China |
| Abstract: | In this paper, we carried out a theoretical study on the active site structures of the Mn-SOD with ab initio Hartree–Fock SCF method, and analyzed the molecular orbital energies, charges and atomic orbital contribution to the frontier molecular orbital. |
| Keywords: | Ab initio Superoxide dismutase Superoxide radical Active site Oxidized form Reduced form Inactive form |
| 本文献已被 ScienceDirect 等数据库收录！ | |