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A molecular modeling and mechanics method was employed to study the initial stage of the collagen-mineralization process. Collagenwas modeled as a collagen-like peptide CH3CO-(Gly-Pro-Pro)10-NHCH 3. Calcium ions were placed at a certain distance from speciedC=O groups. Molecular mechanics simulations were then carried out to nd the optimized structures. Calculation results showed thatthe calcium ions were attracted to an equilibrium position by the collagen-like peptide. The binding energies for the rst, second, andthird attracted calcium ion are 145.7 kCal/mol, 69.8 kCal/mol, and 47.1 kCal/mol, respectively. When more than one calcium ioncalcium ions showed that the nal structure was similar to that in HA crystal.