New Forcefields for Modeling Biomineralization Processes

Colin L. Freeman, John H. Harding, David J. Cooke, James A. Elliott, Jennifer S. Lardge, Dorothy M. Duffy

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93 Citations (Scopus)

Abstract

A generic method for producing potentials to model organic-mineral systems is proposed. The method uses existing potentials for the components of the system and produces cross-term potentials between these components. The existing potentials are fitted to known mineral structures modeled with charges that mimic the Coulombic potential at the organic-mineral interface. The method has been applied to supply a set of potentials to model calcite biomineralization, including water-calcite, bicarbonate ions, and a set of organic functional groups with calcite. Tests comparing the results from ab initio and other potential-based calculations demonstrate that the new potential set is reliable and accurate.

Original languageEnglish
Pages (from-to)11943-11951
Number of pages9
JournalJournal of Physical Chemistry C
Volume111
Issue number32
Early online date24 Jul 2007
DOIs
Publication statusPublished - 1 Aug 2007
Externally publishedYes

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  • Cite this

    Freeman, C. L., Harding, J. H., Cooke, D. J., Elliott, J. A., Lardge, J. S., & Duffy, D. M. (2007). New Forcefields for Modeling Biomineralization Processes. Journal of Physical Chemistry C, 111(32), 11943-11951. https://doi.org/10.1021/jp071887p