文献类型：期刊文献

英文题名：A Coarse-Grained Model for Microbial Lipopeptide Surfactin and Its Application in Self-Assembly

作者：Gang, Hongze[2,3,4];He, Hao[2,3];Yu, Zhou[2,3];Wang, Zhenyu[2,3];Liu, Jinfeng[2,3,4];He, Xiujuan[1];Bao, Xinning[1,3];Li, Yingcheng[1,2];Mu, Bo-Zhong[2,3,4]

机构：[1]Sinopec Shanghai Res Inst Petrochem Technol, Sinopec Key Lab Surfactants EOR, Shanghai 201208, Peoples R China;[2]East China Univ Sci & Technol, State Key Lab Bioreactor Engn, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China;[4]East China Univ Sci & Technol, Engn Res Ctr Microbial Enhanced Oil Recovery, MOE, Shanghai 200237, Peoples R China

年份：2020

卷号：124

期号：9

起止页码：1839

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY B

收录：;EI(收录号：20201108283735);WOS:【SCI-EXPANDED(收录号:WOS:000518702800027)】；

基金：This research was supported by funding from National Key Research and Development Program of China (no. 2017YFB0308900), National Natural Science Foundation of China (no. 51574125), and the Fundamental Research Funds for the Central Universities of China (no. 50321101917017).

语种：英文

外文关键词：Molecular dynamics - Molecular orientation - Surface active agents - Computational chemistry - Biomolecules - Monolayers - Aggregates - Micelles - Self assembly

摘要：Biosurfactants exhibit outstanding interfacial properties and unique biological activities that fairly related to their self-assembly in solutions and at interfaces. Computational simulations provide structural details of biosurfactant aggregates at the molecular level relevant to thermodynamic properties, but the understanding of kinetics of self-assembly remains limited due to lower simulation efficiency. In this work, a coarse-grained model has been developed for microbial lipopeptide surfactin, and surfactin monolayer at the octane/water interface and micelle in aqueous solution were studied using molecular dynamics simulations. Interaction parameters were optimized and validated by comparing with results obtained from experiments and atomistic molecular dynamics simulations. In particular, self-assembly of surfactin in aqueous solution was studied using the optimized parameters. Results showed that coarse-grained simulations well reproduced structural properties of surfactin monolayer and micelle and the molecular behavior such as surfactin orientation and conformation. Self-assembly features of surfactin in different stages have been captured, and the aggregation numbers of dominant clusters were in accordance with experimental data. This report suggested that the present coarse-grained model and interaction parameters allowed surfactin simulations over longer timescales and larger systems, which provide insights into characterizing both the kinetics of surfactin self-assembly and the adsorption of surfactin onto varying interfaces.