Publication: Ab initio simulations of peptide-mineral interactions

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Title	Ab initio simulations of peptide-mineral interactions
Authors/Editors*	S. Hug, G.K. Hunter, H.A. Goldberg and M. Karttunen
Where published*	Physics Procedia
How published*	Journal
Year*	2010
Volume	4
Number
Pages	51-60
Publisher	Elsevier
Keywords
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Abstract	We performed Car-Parrinello Molecular Dynamics (CPMD) simulations of two amino acids, aspartic acid (Asp) and phophoserine (pSer), on a calcium oxalate monohydrate (COM) surface as a model of the interactions of phosphoproteins with biominerals. In our earlier work using in vitro experiments and classical Molecular Dynamics (MD) simulations we have demonstrated the importance of phosphorylation of serine on the interactions of osteopontin (OPN) with COM. We used configurations from our previous classical MD simulations as a starting point for the ab initio simulations. In the case of Asp we found that the alpha-carboxyl and amine groups form temporary close contacts with the surface. For the dipeptide Asp-pSer the carboxyl groups form permanent close contacts with the surface and the distances of its other functional groups do not vary much. We show how the interaction of carboxyl groups with COM crystal is established and confirm the importance of phosphorylation in mediating the interactions between COM surfaces and OPN.