Biomineralization of human bones and teeth are highly associated with interactions between biomolecules and hydroxyapatite (HAP). Available force fields need specific mixing rules to describe peptide-HAP interactions and lack validation of polarity and interfacial interactions. Here we present a new force field for HAP which is fully compatible with polymer consistent force field (PCFF), CHARMM, and AMBER force fields. These force field parameters are validated by lattice structures from X-ray studies, IR spectrum, elastic constants, cleavage energies, and solid-liquid interface energies. Simulated lattice structures, IR spectrum, and elastic constants exhibit good correlations with experiments. The solid-liquid interface energy calculated by CHARMM, and AMBER force field ranges from 40 to 100 mJ/m2, which is close to the crystal growth studies of HAP. We also find the peptide (SVSVGGK) bind to the {001} surface by the N-terminal group, or the positive charged e-amino group on the side chain of lysine.

Surface properties of hydroxyapatite and molecular models for the simulation of hybrid interfaces

244th National Meeting (2012)

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