欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
应用原子-键电负性均衡方法计算了超氧化物歧化酶的电荷分布和Fukui函数．结果表明，超氧化物歧化酶活性中心与超氧阴离子自由基作用时，金属离子电荷转移在0．18～0．3 e之间，而配体原子等的电荷转移却很小：同时金属离子的Fukui函数大于配位原子的Fukui函数．超氧化物歧化酶活性中心与抑制剂作用失活后，金属离子的Fukui函数小于抑制剂中配位原子的Fukui函数．电荷转移和Fukui函数表明，Mn，Fe和Cu离子分别是含锰、铁和铜锌超氧化物歧化酶的活性中心部位，该预测不仅与量子化学理论计算一致，而且与实验现象相吻合．
英文摘要：
The charge distribution and Fukui function in the superoxide dismutases were calculated in terms of an atom-bond electronegativity equalization method （ABEEM）. The results show that charge transfers of metal ions range from 0.1e to 0.3e, and charge transfers of the coordinated atoms and others are quite small when the active center in the superoxide dismutase catalyzes the superoxide anion radical. Fukui function of a metal ion is bigger than those of the coordinated atoms and others at the active center, but smaller than those of the atoms in the inactive form combined with the inhibitors. The prediction that Mn, Fe and Cu ions are the active center sites in manganese-containing superoxide dismutase, iron-containing superoxide dismutase and copper- and zinc-containing superoxide dismutase, respectively, agrees with both the quantum chemical theoretical computation and the experiments.
同期刊论文项目
同项目期刊论文
Theoretical investigation of the stereoselectivity of some Diels-Alder reactions involving cyclopent
Rapid Evaluation of the Binding Energies in Hydrogen-Bonded Amide–Thymine and Amide–Uracil Dimers in
Estimation on the Intramolecular 10-Membered Ring N-H center dot center dot center dot O=C Hydrogen-
ESTIMATION ON THE INTRAMOLECULAR 8-AND 12-MEMBERED RING N-H center dot center dot center dot O=C HYD
ABEEM sigma pi FLUCTUATING CHARGE FORCE FIELD APPLIED TO ALANINE DIPEPTIDE AND ALANINE DIPEPTIDE-WAT
Investigation of the Molecular Surface Area and Volume: Defined and Calculated by the Molecular Face
Theoretical studies on the hydration of formic acid by ab initio and ABEEM sigma pi fluctuating char
Investigation on the Individual Contributions of N-H center dot center dot center dot O=C and C-H ce
Theoretical studies of uracil-(H2O)(n) (n=1-7) clusters by ab initio and ABEEM sigma pi/MM fluctuati
Theoretical Analysis of Gas-Phase Front-Side Attack Identity S(N)2(C) and S(N)2(Si) Reactions with R
Molecular face - A novel molecular model showing both molecular spatial contour and frontier electro
MOLECULAR DYNAMICS STUDIES ON Fe2+, Co2+, AND Ni2+ AQUEOUS SOLUTIONS BASED ON ABEEM/MM FLUCTUATING C
Study on complexes of trypsin and its inhibitors by means of atom-bond electronegativity equalizatio
Modeling mechanisms of unusual benzene imine N6 adduct formation in carcinogenic reactions of arylni
期刊信息
位置：