文献类型：期刊文献

英文题名：Molecular Dynamics Study of Surfactin Monolayer at the Air/Water Interface

作者：Gang, Hong-Ze[1,2];Liu, Jin-Feng[1,2];Mu, Bo-Zhong[1,2]

机构：[1]E China Univ Sci & Technol, State Key Lab Bioreactor Engn, Shanghai 200237, Peoples R China;[2]E China Univ Sci & Technol, Inst Appl Chem, Shanghai 200237, Peoples R China

年份：2011

卷号：115

期号：44

起止页码：12770

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY B

收录：;EI(收录号：20114514499242);WOS:【SCI-EXPANDED(收录号:WOS:000296394100011)】；

基金：This work has been supported by the China Postdoctoral Science Foundation (Grant No. 20100480610), the Shanghai Postdoctoral Sustentation Fund (Grant No. 11R21412400), and the National High Technology Research and Development Program of China (Grant No. 2009AA063503).

语种：英文

外文关键词：Molecular dynamics - Peptides - Protonation - Molecular orientation

摘要：The surface parameter of protonated surfactin molecules and the structural properties of the protonated surfactin monolayer adsorbed at the air/water interface have been studied by molecular dynamics simulation. The simulation was performed at 293 K and the interfacial concentration of surfactin was set in a range of 0.70-2.20 nm(2) molecule(-1). The results show that the interfacial concentration greatly affects the molecular orientation of surfactin, the structure of the peptide ring backbone and the spatial arrangement of the surfactin monolayer. The peptide ring backbone of the surfactin molecule exhibits a structural flexibility, and a more packed structure is adopted at higher interfacial concentration. The hydrophobic contacts between surfactin molecules and the stability of the secondary structures, beta-turn structure in Leu2 -> Asp5 and the beta-sheet domains, are enhanced when the surfactin molecules are in a very packed situation.