Mesoscopic Coarse-Grained Simulations of Lysozyme Adsorption

被引:69
|
作者
Yu, Gaobo [1 ]
Liu, Jie [1 ]
Zhou, Jian [1 ]
机构
[1] S China Univ Technol, Sch Chem & Chem Engn, Guangzhou 510640, Guangdong, Peoples R China
来源
JOURNAL OF PHYSICAL CHEMISTRY B | 2014年 / 118卷 / 17期
基金
中国国家自然科学基金;
关键词
SELF-ASSEMBLED MONOLAYERS; MOLECULAR-DYNAMICS SIMULATIONS; CHARGED SOLID-SURFACE; BORN REPULSIVE PARAMETERS; MARTINI FORCE-FIELD; PROTEIN ADSORPTION; BINDING ORIENTATION; BROWNIAN DYNAMICS; ALKALI HALIDES; IONIC SIZES;
D O I
10.1021/jp409326f
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Coarse-grained simulations are adopted to study the adsorption behavior of lysozyme on different (hydrophobic, neutral hydrophilic, zwitterionic, negatively charged, and positively charged) surfaces at the mesoscopic microsecond time scale (1.2 mu s). Simulation results indicate the following: (i) the conformation change of lysozyme on the hydrophobic surface is bigger than any other studied surfaces; (ii) the active sites of lysozyme are faced to the hydrophobic surface with a "top end-on" orientation, while they are exposed to the liquid phase on the hydrophilic surface with a "back-on" orientation; (iii) the neutral hydrophilic surface can induce the adsorption of lysozyme, while the nonspecific protein adsorption can be resisted by the zwitterionic surface; (iv) when the solution ionic strength is low, lysozyme can anchor on the negatively charged surface easily but cannot adsorb on the positively charged surface; (v) when the solution ionic strength is high, the positively charged lysozyme can also adsorb on the like-charged surface; (vi) the major positive potential center of lysozyme, especially the residue ARG128, plays a vital role in leading the adsorption of lysozyme on charged surfaces; (vii) when the ionic strength is high, a counterion layer is formed above the positively charged surface, which is the key factor why lysozyme can adsorb on a like-charged surface. The coarse-grained method based on the MARTINI force field for proteins and the BMW water model could provide an efficient way to understand protein interfacial adsorption behavior at a greater length scale and time scale.
引用
收藏
页码:4451 / 4460
页数:10
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