How Alkali Metal Ion Binding Alters the Conformation Preferences of   Gramicidin A: A Molecular Dynamics and Ion Mobility Study

doi:10.1021/jp209430q

CORC > 北京大学 > 化学与分子工程学院

	How Alkali Metal Ion Binding Alters the Conformation Preferences of Gramicidin A: A Molecular Dynamics and Ion Mobility Study
	Chen, Liuxi ; Gao, Yi Qin ; Russell, David H.
刊名	journal of physical chemistry a
	2012
关键词	SOLID-STATE NMR GAS-PHASE SECONDARY STRUCTURE MODEL MEMBRANES SPECTROMETRY PROTEIN PEPTIDES SPECTROSCOPY SIMULATIONS WATER
DOI	10.1021/jp209430q
英文摘要	Here, we present a systematic study combing electrosprayionization-ion mobility experiments and an enhanced sampling molecular dynamics, specifically integrated tempering sampling molecular dynamics simulations (ITS-MDS), to explore the conformations of alkali metal ion (Na, K, and Cs) adducts of gramicidin A (GA) in vacuo. Folding simulation is performed to obtain inherent conformational preferences of neutral GA to provide insights about how the binding of metal ions influences the intrinsic conformations of GA. The comparison between conformations of neutral GA and alkali metal ion adducts reveals a high degree of structural similarity, especially between neutral GA and [GA + Na](+); however, the structural similarities decrease as ionic radius of the metal increases. Collision cross section (CCS) profiles for [GA + Na](+) and [GA + Cs](+) ions obtained from by ITS-MDS compare favorably with the experimental CCS, but there are significant differences from CCS profiles for [GA + K](+) ions. Such discrepancies between the calculated and measured CCS profiles for [GA + K](+) are discussed in terms of limitations in the simulation force field as well as possible size-dependent coordination of the [GA + K](+) ion complex.; Chemistry, Physical; Physics, Atomic, Molecular & Chemical; SCI(E); EI; 14; ARTICLE; 1; 689-696; 116
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/235261]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Chen, Liuxi,Gao, Yi Qin,Russell, David H.. How Alkali Metal Ion Binding Alters the Conformation Preferences of Gramicidin A: A Molecular Dynamics and Ion Mobility Study[J]. journal of physical chemistry a,2012.
APA	Chen, Liuxi,Gao, Yi Qin,&Russell, David H..(2012).How Alkali Metal Ion Binding Alters the Conformation Preferences of Gramicidin A: A Molecular Dynamics and Ion Mobility Study.journal of physical chemistry a.
MLA	Chen, Liuxi,et al."How Alkali Metal Ion Binding Alters the Conformation Preferences of Gramicidin A: A Molecular Dynamics and Ion Mobility Study".journal of physical chemistry a (2012).