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IR@PKUHSC  > 北京大学药学院  > 药物化学系  > 期刊论文
学科主题: 药学
题名:
A Combined Method for Determining Reaction Transition State Geometry and Energy
作者: 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
发表日期: 2009-07-01
DOI: 10.3866/PKU.WHXB20090743
卷: 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
所属项目编号: 2006AA02Z-337
项目资助者: National High-Tech Research and Development Program of China
WOS记录号: WOS:000268081000033
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.bjmu.edu.cn/handle/400002259/54832
Appears in Collections:北京大学药学院_药物化学系_期刊论文

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作者单位: Peking Univ, State Key Lab Nat & Biomimet Drugs, Dept Med Chem, Sch Pharmaceut Sci, Beijing 100191, Peoples R China

Recommended Citation:
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.
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