高等学校化学学报2017，Vol.38Issue(5)：798-805,8.DOI:10.7503/cjcu20160913
分子动力学模拟多巴在自组装膜上的黏附性
Molecular Dynamics Simulations on the Adhesion of DOPA to Self-assembled Monolayers
摘要
Abstract
Mussels use a variety of 3,4-dihydroxy-phenylalanine(DOPA) rich proteins specifically tailored to adhering onto wet surfaces.To facilitate the development of next generation of aqueous adhesives, in this work, umbrella sampling and weighted histogram analysis method was used to calculate the binding free energy of DOPA on different self-assembled monolayers;steered molecular dynamics simulations were performed to study the desorption force of DOPA on them.Simulation results show that, the adhesion free energy of DOPA on the negatively charged COO——SAM surface is larger than that on the positively charged NH++3-SAM surface.DOPA is more easily adhered to the negative charged surfaces;on the charged surface, the higher adhesion free energy, indicated higher stability.Further analysis of the orientation distribution of DOPA on different surfaces reveals different interaction mechanisms between DOPA and different surfaces.It binds on the hydrophobic surface through benzene ring, while on the hydrophilic surface through hydroxyl.DOPA interacts with the negatively charged surface and the positively charged surface by amino and carboxyl groups, respectively.Comparison of desorption forces for DOPA on different self-assembled monolayers indicates that desorption forces on charged surfacesare greater than those on neutral surfaces, which is consistent with the trend of adhesion.Among the neutral SAMs, we also find that on the hydrophobic CH3-SAM, the desorption force is the maximum, indicating stronger adhesion stability.With the increase of hydrophobicity, both desorption force and adhesion stability increases.This work helps to understand adhesion mechanism of mussel on different surfaces, and provide theoretical insights for developing new underwater adhesives.关键词
多巴/自组装膜/黏附/分子模拟/分子动力学Key words
3,4-Dihydroxyphenylalanine(DOPA)/Self-assembled monolayers(SAMs)/Adhesion/Molecular simulation/Molecular dynamics分类
化学化工引用本文复制引用
李映图,李理波,周健..分子动力学模拟多巴在自组装膜上的黏附性[J].高等学校化学学报,2017,38(5):798-805,8.基金项目
国家自然科学基金(批准号:21376089,91334202)、 国家重点基础研究发展计划(批准号:2013CB733504)、 广东省自然科学基金(批准号:2014A030312007)和中央高校基本科研业务费项目(批准号:SCUT-2015ZP033)资助.Supported by the National Natural Science Foundation of China(Nos.21376089,91334202),the National Key Basic Research Program of China(No.2013CB733500),the Natural Science Foundation of Guangdong Province,China(No.2014A030312007) and the Fundamental Research Funds for the Central Universities,China(No.SCUT-2015ZP033). （批准号:21376089,91334202）
