摘要
旨在探索磺酸甜菜碱型材料阻抗蛋白质吸附的微观机理,以更好地指导新型无生物污染材料的设计和开发.采用分子力学和分子动力学方法,对磺酸甜菜碱在Au(111)表面的分子自组装结构和性能进行研究.研究结果表明,磺酸甜菜碱在Au(111)表面可形成7×7的稳定结构,真空模拟中分子平均倾斜角为23,°水溶剂化模拟中则为25°,两性离子端基偶极方向趋于平行;水和磺酸甜菜碱的两性离子基团相互作用而吸附于表面上,形成一层牢固的水膜,从而有效地阻止蛋白质吸附到材料表面上.
To find out the protein resistance mechanism of the sulfobetaine materials and to guide the design and development of novel nonfouling materials,the self-assembled structure and the performance of sulfobetaine monolayer on Au（111） were investigated by molecular mechanics and molecular dynamics simulations.Simulation results showed that 7×7 was the most stable structure of sulfobetaine self-assembled monolayer on Au（111）.The tilt angle of sulfobetaine on Au（111） was 23° when simulated in vacuum,whereas it was 25° when simulated in explicit water environment.The dipole arrangement of zwitterionic groups of sulfobetaine had the tendency of parallel.Water was adsorbed firmly on the surface when interacting with zwitterionic groups of sulfobetaine,and a stable water-film was formed,thus resisting protein adsorption on the material surface.
出处
《南京工业大学学报（自然科学版）》
CAS
北大核心
2010年第3期39-43,共5页
Journal of Nanjing Tech University(Natural Science Edition)
基金
国家自然科学基金资助项目(20706019
20876052)
教育部新世纪优秀人才支持计划项目(NCET-07-0313)
关键词
磺酸甜菜碱
蛋白质阻抗
两性离子
自组装
分子模拟
sulfobetaine
protein resistance
zwitterionic
self-assembly
molecular simulation
