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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 Publication | JOURNAL OF MOLECULAR MODELING
 |
| ISSN | 1610-2940 |
| Volume | 19Issue:2Pages:CONCATENATE(Sheet1!I68,-Sheet1!J68) |
| Abstract | 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. |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 应物所项目组 |
| WOS ID | WOS:000314051200012 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://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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| Cyclo-hexa-peptides （834KB） | 开放获取 | CC BY-NC-SA | View Download | |||
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