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Molecular dynamics simulation of the early stages of nucleation of hydroxyapatite at a collagen template

机译：胶原模板上羟基磷灰石成核早期的分子动力学模拟

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We have used molecular dynamics simulations to investigate the early processes in the nucleation of hydroxyapatite at a collagen template, by immersing a triplehelical collagen molecule in a stoichiometric solution of Ca ~(2+), PO _4 ~(3-), and OH _- ions, where we have observed the formation of calcium phosphate clusters at the collagen template. Electrostatic attractions were prevalent between calcium ions and oxygen atoms of the glycine and hydroxyproline residues, which were the starting point for the formation of the calcium phosphate clusters. Some phosphate ions form hydrogen-bonds with the hydroxy groups of hydroxyproline residues, whereas most of the hydroxy ions stay in solution, although some become attached to calcium phosphate clusters. The observed nucleation and clustering is too early in the hydroxyapatite formation process to show differentiation between distinct hydroxyapatite surfaces. However, calculations of the interaction of a collagen peptide with the (0001) and (0110) surfaces of hydroxyapatite show a clear energetic preference by the peptide for adsorption at the (0110) surface, which suggests that in the presence of the collagen matrix the hydroxyapatite crystal would grow more rapidly in the (0001) direction and express the (0110) surface in the particle shape, in agreement with the observed morphology of biological hydroxyapatite.
机译：我们已使用分子动力学模拟，通过将三螺旋胶原分子浸入Ca〜（2 +），PO _4〜（3-）和OH _的化学计量溶液中，研究了胶原模板处羟基磷灰石成核的早期过程。 -离子，我们在胶原蛋白模板上观察到了磷酸钙簇的形成。静电吸引力普遍存在于甘氨酸和羟脯氨酸残基的钙离子和氧原子之间，这是形成磷酸钙簇的起点。一些磷酸根离子与羟脯氨酸残基的羟基形成氢键，而大多数羟基离子保留在溶液中，尽管有些附着在磷酸钙簇上。在羟基磷灰石形成过程中观察到的成核和聚集还为时过早，无法显示出不同的羟基磷灰石表面之间的差异。但是，胶原蛋白肽与羟基磷灰石的（0001）和（0110）表面相互作用的计算结果表明，该肽显然具有在（0110）表面吸附的高能偏好，这表明在存在胶原蛋白基质的情况下，羟基磷灰石晶体将在（0001）方向上更快地生长，并以颗粒形状表示（0110）表面，这与观察到的生物羟基磷灰石的形态一致。

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