IR@PKUHSC  > 北京大学药学院  > 药物化学系
学科主题药学
A Combined Method for Determining Reaction Transition State Geometry and Energy
Zheng Zheng; Liu Zhen-Ming; Zhang Liang-Ren
关键词Reaction Transition State Geometry Of Reactant Artificial Neural Network Reaction Energy Surface First Order Saddle Point Cross-validation
刊名ACTA PHYSICO-CHIMICA SINICA
2009-07-01
DOI10.3866/PKU.WHXB20090743
25期:7页:1439-1442
收录类别SCI
文章类型Article
WOS标题词Science & Technology
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]ARTIFICIAL NEURAL-NETWORKS ; DIELS-ALDER REACTION ; ALGORITHM ; EVOLUTION
英文摘要

We found an alternative method for the derivation of transition state structure energy in chemical reactions which would be less dependent on the starting geometry of reactants by combining a mathematical too] and artificial neural networks (ANN) with conventional transition state optimization algorithms. When two reactants approach each other, every geometric structure corresponds to a system energy value. The purpose of this investigation was to collect as many energy values on the reaction energy surface as possible. By simulating the energy surface using the geometric parameters as independent variables, the first order saddle point in the energy surface corresponding to the transition state structure was derived. The nucleophilic attack step of a classical Aldol reaction was studied using acetaldehyde anion and formaldehyde as reactants. The intrinsic reaction coordinate (IRC) path calculation started with 3 different sets of starting reactant geometries and 96 points oil the reaction energy surface were derived. The energy surface was simulated using ANN. Cross-validation was applied to evaluate the result and avoided a possible overfitting of the ANN.

语种英语
WOS记录号WOS:000268081000033
引用统计
文献类型期刊论文
条目标识符http://ir.bjmu.edu.cn/handle/400002259/54832
专题北京大学药学院_药物化学系
作者单位Peking Univ, State Key Lab Nat & Biomimet Drugs, Dept Med Chem, Sch Pharmaceut Sci, Beijing 100191, Peoples R China
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Zheng Zheng,Liu Zhen-Ming,Zhang Liang-Ren. A Combined Method for Determining Reaction Transition State Geometry and Energy[J]. ACTA PHYSICO-CHIMICA SINICA,2009,25(7):1439-1442.
APA Zheng Zheng,Liu Zhen-Ming,&Zhang Liang-Ren.(2009).A Combined Method for Determining Reaction Transition State Geometry and Energy.ACTA PHYSICO-CHIMICA SINICA,25(7),1439-1442.
MLA Zheng Zheng,et al."A Combined Method for Determining Reaction Transition State Geometry and Energy".ACTA PHYSICO-CHIMICA SINICA 25.7(2009):1439-1442.
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