Cyclo-hexa-peptides at the water/cyclohexane interface: a molecular dynamics simulation

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	Cyclo-hexa-peptides at the water/cyclohexane interface: a molecular dynamics simulation
	Cen, Min ; Fan, Jian Fen ; Liu, Dong Yan ; Song, Xue Zeng ; Liu, Jian ; Zhou, Wei Qun ; Xiao, He Ming
刊名	JOURNAL OF MOLECULAR MODELING
	2013
卷号	19 期号:2 页码:CONCATENATE(Sheet1!I68,-Sheet1!J68)
ISSN号	1610-2940
英文摘要	Molecular dynamic (MD) simulations have been performed to study the behaviors of ten kinds of cyclo-hexa-peptides (CHPs) composed of amino acids with the diverse hydrophilic/hydrophobic side chains at the water/cyclohexane interface. All the CHPs take the "horse-saddle" conformations at the interface and the hydrophilicity/hydrophobicity of the side chains influences the backbones' structural deformations. The orientations and distributions of the CHPs at the interface and the differences of interaction energies (Delta Delta E) between the CHPs and the two liquid phases have been determined. RDF analysis shows that the H-bonds were formed between the O-C atoms of the CHPs' backbones and H-w atoms of water molecules. N atoms of the CHPs' backbones formed the H-bonds or van der Waals interactions with the water solvent. It was found that there is a parallel relationship between Delta Delta E and the lateral diffusion coefficients (D (xy) ) of the CHPs at the interface. The movements of water molecules close to the interface are confined to some extent, indicating that the dynamics of the CHPs and interfacial water molecules are strongly coupled.
收录类别	SCI
语种	英语
WOS记录号	WOS:000314051200012
公开日期	2014-06-13
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/13699]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Cen, Min,Fan, Jian Fen,Liu, Dong Yan,et al. Cyclo-hexa-peptides at the water/cyclohexane interface: a molecular dynamics simulation[J]. JOURNAL OF MOLECULAR MODELING,2013,19(2):CONCATENATE(Sheet1!I68,-Sheet1!J68).
APA	Cen, Min.,Fan, Jian Fen.,Liu, Dong Yan.,Song, Xue Zeng.,Liu, Jian.,...&Xiao, He Ming.(2013).Cyclo-hexa-peptides at the water/cyclohexane interface: a molecular dynamics simulation.JOURNAL OF MOLECULAR MODELING,19(2),CONCATENATE(Sheet1!I68,-Sheet1!J68).
MLA	Cen, Min,et al."Cyclo-hexa-peptides at the water/cyclohexane interface: a molecular dynamics simulation".JOURNAL OF MOLECULAR MODELING 19.2(2013):CONCATENATE(Sheet1!I68,-Sheet1!J68).