Comprehensive global energy minimum modeling of the saris-serine adduct

doi:10.1021/jp040574g

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	Comprehensive global energy minimum modeling of the saris-serine adduct
	Wang, J ; Roszak, S ; Gu, JD; Leszczynski, J
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2005-01-20
卷号	109 期号:2 页码:1006-1014
ISSN号	1520-6106
DOI	10.1021/jp040574g
文献子类	Article
英文摘要	DFT-based molecular dynamics and quantum chemistry theory approaches are combined to investigate the various conformers of saris-serine adduct. Twenty different conformers have been located as the local minima on the potential energy surface. They are categorized into five classes based on the relative orientation of sarin moiety. The energy properties of the twenty saris-serine conformers revealed in the present study suggest that at least four of the conformers (1-1. 4-1. 4-2, and 5-1) are expected to have crucial contributions to the phosphonylation and dealkylation reactions of the saris-serine adduct at low temperature. Among them, the 1-1 conformer which has both the lowest energy and the highest Boltzman distribution relative probability is expected to be the most important. However, as the temperature rises, the 4-1 conformer plays a more important role than 1-1 in the saris-serine adductation reactions. Under the relatively high temperatures, the contribution of conformer 5-1 decreases in the phosphonylation and dealkylation reactions while at least eight other conformers (1-2, 1-3, 3-1, 3-4, 3-7, 4-2, 4-3, and 4-4) are expected to have larger contributions in these reactions.
WOS关键词	INITIO MOLECULAR-DYNAMICS ; WAVE BASIS-SET ; REACTION-PRODUCTS ; CATALYTIC TRIAD ; MP2 ENERGY ; ACETYLCHOLINESTERASE ; TRANSITION ; DENSITY ; METALS ; PSEUDOPOTENTIALS
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000226313200051
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/273941]
专题	新药研究国家重点实验室中科院受体结构与功能重点实验室
通讯作者	Gu, JD
作者单位	1.Jackson State Univ, Dept Chem, Computat Ctr Mol Struct & Interact, Jackson, MS 39217 USA 2.Wroclaw Tech Univ, Inst Phys & Theoret Chem, PL-50370 Wroclaw, Poland 3.Chinese Acad Sci, Shanghai Inst Biol Sci, Shanghai Inst Mat Med, State Key Lab Drug Res,Drug Design & Discovery Ct, Shanghai 200031, Peoples R China
推荐引用方式 GB/T 7714	Wang, J,Roszak, S,Gu, JD,et al. Comprehensive global energy minimum modeling of the saris-serine adduct[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2005,109(2):1006-1014.
APA	Wang, J,Roszak, S,Gu, JD,&Leszczynski, J.(2005).Comprehensive global energy minimum modeling of the saris-serine adduct.JOURNAL OF PHYSICAL CHEMISTRY B,109(2),1006-1014.
MLA	Wang, J,et al."Comprehensive global energy minimum modeling of the saris-serine adduct".JOURNAL OF PHYSICAL CHEMISTRY B 109.2(2005):1006-1014.