Article ID Journal Published Year Pages File Type
1789366 Current Applied Physics 2007 4 Pages PDF
Abstract

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 CH3CO-(Gly-Pro-Pro)10-NHCH3. 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 145.7 kCal/mol, 69.8 kCal/mol, and 47.1 kCal/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.

Related Topics
Physical Sciences and Engineering Physics and Astronomy Condensed Matter Physics
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