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：
采用密度泛函理论B3LYP方法研究了蛋白质和水环境下2-磷酸甘油酸脱水生成磷酸烯醇式丙酮酸的反应机理.优化得到了反应物、过渡态及产物的几何构型并计算了反应势垒.研究结果表明：没有H2O参与时,反应需要通过四元环过渡态完成,反应势垒高达287.7kJ/mol,常温下难以进行;有H2O参与时,反应可以通过六元环过渡态完成,反应势垒大为降低;Mg2＋的参与可使反应势垒进一步降低;蛋白质环境下两个Mg2＋和一个H2O的共同作用可使反应势垒降低至91.2kJ/mol,从而使反应在常温下容易进行.
英文摘要：
The dehydration reaction mechanism of 2-phospho-D-glycerate to form phosphoenolpyruvate in water and protein environments were studied by the density function theory B3LYP method.The optimal structures of reactants,transition states and products were located at the B3LYP/6-31G＊ level of theory.The reaction barriers were then predicted at the B3LYP/6-311＋＋G（3df,2p） level of theory.The calculation results show that a high reaction barrier （287.7 kJ/mol） exists for the pathway in which no water molecule is involved;whereas the reaction barrier is lowered obviously for the pathway in which a water molecule is involved because of the formation of a six-membered ring transition state structure.The participation of the Mg2＋ ion can further lower the reaction barrier.Including two Mg2＋ ions and one water molecule can reduce the reaction barrier to 91.2 kJ/mol,indicating that a water molecule as well as Mg2＋ ions plays a very important role in the dehydration reaction of 2-phospho-D-glycerate.
同期刊论文项目
同项目期刊论文
A Scheme for Rapid Prediction of Cooperativity in Hydrogen Bond Chains of Formamides, Acetamides, an
Exploration on the site-preference of the hydrogen bonding interactions between uracils and/or thymi
Cooperative Enhancement of Water Binding to Antiparallel b-Sheet Models: Analysis by Ab Initio Calcu
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：