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	Molecular modeling and mechanics studies on the initial stage of the collagen-mineralization process
	Cui, F.Z. ; Bing Yang
	2010-05-10 ; 2010-05-10
关键词	Theoretical or Mathematical/ binding energy macromolecules molecular biophysics proteins/ molecular modeling collagen mineralization peptide molecular mechanics simulations equilibrium position binding energy spatial structure calcium ions/ A8715B Biomolecular structure, configuration, conformation, and active sites A8715H Biomolecular dynamics, molecular probes, molecular pattern recognition A8715K Biomolecular interactions, charge transfer complexes A3620C Macromolecular conformation (statistics and dynamics) A3620H Macromolecular configuration (bonds, dimensions) A3520V Molecular ionization potentials, electron affinities, molecular core binding energy
中文摘要	A molecular modeling and mechanics method was employed to study the initial stage of the collagen-mineralization process. Collagen was modeled as a collagen-like peptide CH/sub 3/CO-(Gly-Pro-Pro)/sub 10 /-NHCH/sub 3/. Calcium ions were placed at a certain distance from specified C=O groups. Molecular mechanics simulations were then carried out to find the optimized structures. Calculation results showed that the calcium ions were attracted to an equilibrium position by the collagen-like peptide. The binding energies for the first, second, and third attracted calcium ion are 145.7kCal/mol, 69.8kCal/mol, and 47.1kCal/mol, respectively. When more than one calcium ion was placed, the special spatial structure of the collagen-like peptide could arrange the attracted calcium ions. Simulation results for three calcium ions showed that the final structure was similar to that in HA crystal. [All rights reserved Elsevier].
语种	英语 ; 英语
出版者	Elsevier ; Netherlands
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/21891]
专题	清华大学
推荐引用方式 GB/T 7714	Cui, F.Z.,Bing Yang. Molecular modeling and mechanics studies on the initial stage of the collagen-mineralization process[J],2010, 2010.
APA	Cui, F.Z.,&Bing Yang.(2010).Molecular modeling and mechanics studies on the initial stage of the collagen-mineralization process..
MLA	Cui, F.Z.,et al."Molecular modeling and mechanics studies on the initial stage of the collagen-mineralization process".(2010).

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