Ab initio simulations of peptide-mineral interactions

S. Hug, G.K. Hunter, H.A. Goldberg, M.E.J. Karttunen

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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 a-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. Keywords: Molecular dynamics; Ab initio; Car-Parrinello; Osteopontin; Calcium oxalate monohydrate; Aspartic acid; Phosphoserine
    Original languageEnglish
    Title of host publicationRecent Developments in Computer Simulation Studies in Condensed Matter Physics, February 22-26, 2010, Georgia, USA
    EditorsD.P. Landau, S.P. Lewis, H.-B. Schüttler
    PublisherElsevier
    Pages51-60
    DOIs
    Publication statusPublished - 2010

    Publication series

    NamePhysics Procedia
    Volume4
    ISSN (Print)1875-3892

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