Molecular Dynamics Simulation of Barnacle Cement

IMECH-IR > 力学所知识产出(1956-2008)

	Molecular Dynamics Simulation of Barnacle Cement
	Yin J(尹俊); Zhao YP(赵亚溥); Zhu RC(朱如曾)
会议录名称	Materials Science and Engineering A-Structural Materials Properties Microstructure and Processing
	2004-11-15
页码	160-166
会议名称	Symposium on Micomechanics of Advanced Materials held in Honour of James C M Lis 80th Birthday held at the TMS 2004 Annual Meeting, NOV, 2004 San Francisco, CA
摘要	Barnacle cement is an underwater adhesive that is used for permanent settlement. Its main components are insoluble protein complexes that have not been fully studied. In present article, we chose two proteins of barnacle cement for study, 36-KD protein and Mrcp-100K protein. In order to investigate the characteristic of above two proteins, we introduced the method of molecular modeling. And the simulation package GROMACS was used to simulate the behavior of these proteins. In this article, before the simulations, we introduce some theories to predict the time scale for polymer relaxation. During the simulation, we mainly focus on two properties of these two proteins: structural stability and adhesive force to substrate. First, we simulate the structural stability of two proteins in water, and then the stability of 36-KD protein in seawater environment is investigated. We find that the stability varies in the different environments. Next, to study adhesive ability of two proteins, we simulate the process of peeling the two proteins from the substrate (graphite). Then, we analyze the main reasons of these results. We find that hydrogen bonds in proteins play an important role in the protein stability. In the process of the peeling, we use Lennard-Jones 12-6 potential to calculate the van der Waals interactions between proteins and substrate.
WOS记录号	WOS:000234033900024
收录类别	CPCI-S
语种	英语
引用统计	被引频次：18[WOS] [WOS记录] [WOS相关记录]
文献类型	会议论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/13871
专题	力学所知识产出(1956-2008)
通讯作者	Zhao YP(赵亚溥)
推荐引用方式 GB/T 7714	Yin J,Zhao YP,Zhu RC. Molecular Dynamics Simulation of Barnacle Cement[C]Materials Science and Engineering A-Structural Materials Properties Microstructure and Processing,2004:160-166.

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