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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
2013
Source PublicationJOURNAL OF MOLECULAR MODELING
ISSN1610-2940
Volume19Issue:2Pages:CONCATENATE(Sheet1!I68,-Sheet1!J68)
AbstractMolecular 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.
Indexed BySCI
Language英语
Funding Project应物所项目组
WOS IDWOS:000314051200012
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/13699
Collection中科院上海应用物理研究所2011-2020年
Recommended Citation
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).
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