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

doi:10.1021/jp209430q

CORC > 化学研究所 > 中国科学院化学研究所

	How Alkali Metal Ion Binding Alters the Conformation Preferences of Gramicidin A: A Molecular Dynamics and Ion Mobility Study
	Chen, Liuxi 2; Gao, Yi Qin 1; Russell, David H.2
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2012-01-12
卷号	116 期号:1 页码:689-696
ISSN号	1089-5639
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.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000298978000073
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/48503]
专题	中国科学院化学研究所
通讯作者	Gao, Yi Qin
作者单位	1.Peking Univ, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China 2.Texas A&M Univ, Dept Chem, Lab Biol Mass Spectrometry, College Stn, TX 77843 USA
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,2012,116(1):689-696.
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,116(1),689-696.
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 116.1(2012):689-696.