Influence of the water molecule on cation-pi interaction: Ab initio second order Moller-Plesset perturbation theory (MP2) calculations

doi:10.1021/jp044568w

CORC > 上海药物研究所 > 中国科学院上海药物研究所 > 药物发现与设计中心

	Influence of the water molecule on cation-pi interaction: Ab initio second order Moller-Plesset perturbation theory (MP2) calculations
	Xu, YC; Shen, JH; Zhu, WL; Luo, XM; Chen, KX; Jiang, HL
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2005-03-31
卷号	109 期号:12 页码:5945-5949
ISSN号	1520-6106
DOI	10.1021/jp044568w
文献子类	Article
英文摘要	The influence of introducing water molecules into a cation-pi complex on the interaction between the cation and the pi system was investigated using the MP2/6-311 ++ G method to explore how a cation-pi complex changes in terms of both its geometry and its binding strength during the hydration. The calculation on the methylammonium-benzene complex showed that the cation-pi interaction is weakened by introducing H2O molecules into the system. For example, the optimized interaction distance between the cation and the benzene becomes longer and longer, the transferred charge between them becomes less and less, and the cation-pi binding strength becomes weaker and weaker as the water molecule is introduced one by one. Furthermore, the introduction of the third water molecule leads to a dramatic change in both the complex geometry and the binding energy, resulting in the destruction of the cation-pi interaction. The decomposition on the binding energy shows that the influence is mostly brought out through the electrostatic and induction interactions. This study also demonstrated that the basis set superposition error, thermal energy, and zero-point vibrational energy are significant and needed to be corrected for accurately predicting the binding strength in a hydrated cation-pi complex at the MP2/6-311 ++G level. Therefore, the results are helpful to better understand the role of water molecules in some biological processes involving cation-pi interactions.
WOS关键词	KCSA POTASSIUM CHANNEL ; AQUEOUS-SOLUTION ; ELECTROSTATIC POTENTIALS ; TETRAMETHYLAMMONIUM ION ; ACETYLCHOLINE-BINDING ; DYNAMICS SIMULATIONS ; TORPEDO-CALIFORNICA ; AMMONIUM-PI ; BENZENE ; DENSITY
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000227993800083
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/273892]
专题	药物发现与设计中心中科院受体结构与功能重点实验室新药研究国家重点实验室
通讯作者	Shen, JH
作者单位	Chinese Acad Sci, Ctr Drug Discovery & Design, State Key Lab Drug Res, Shanghai Inst Mat Med,Shanghai Inst Biol Sci, Shanghai 201203, Peoples R China
推荐引用方式 GB/T 7714	Xu, YC,Shen, JH,Zhu, WL,et al. Influence of the water molecule on cation-pi interaction: Ab initio second order Moller-Plesset perturbation theory (MP2) calculations[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2005,109(12):5945-5949.
APA	Xu, YC,Shen, JH,Zhu, WL,Luo, XM,Chen, KX,&Jiang, HL.(2005).Influence of the water molecule on cation-pi interaction: Ab initio second order Moller-Plesset perturbation theory (MP2) calculations.JOURNAL OF PHYSICAL CHEMISTRY B,109(12),5945-5949.
MLA	Xu, YC,et al."Influence of the water molecule on cation-pi interaction: Ab initio second order Moller-Plesset perturbation theory (MP2) calculations".JOURNAL OF PHYSICAL CHEMISTRY B 109.12(2005):5945-5949.