Molecular Dynamics Simulation of Barnacle Cement

doi:10.1016/j.msea.2005.05.107

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); Zhao, YP (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100080, Peoples R China.
发表期刊	Materials Science and Engineering A-Structural Materials Properties Microstructure and Processing,2005,409(1-2):160-166
	2005
ISSN	0921-5093
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.
学科领域	力学
DOI	10.1016/j.msea.2005.05.107
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000234033900024
关键词[WOS]	DNA-MOLECULES ; PROTEINS
WOS研究方向	Science & Technology - Other Topics ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
引用统计	被引频次：18[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/17325
专题	力学所知识产出(1956-2008)
通讯作者	Zhao, YP (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100080, Peoples R China.
推荐引用方式 GB/T 7714	Yin J,Zhao YP,Zhu RC,et al. Molecular Dynamics Simulation of Barnacle Cement[J]. Materials Science and Engineering A-Structural Materials Properties Microstructure and Processing,2005,409(1-2):160-166,2005.
APA	尹俊,赵亚溥,朱如曾,&Zhao, YP .(2005).Molecular Dynamics Simulation of Barnacle Cement.Materials Science and Engineering A-Structural Materials Properties Microstructure and Processing,2005,409(1-2):160-166.
MLA	尹俊,et al."Molecular Dynamics Simulation of Barnacle Cement".Materials Science and Engineering A-Structural Materials Properties Microstructure and Processing,2005,409(1-2):160-166 (2005).

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