New Forcefields for Modeling Biomineralization Processes

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

Research output: Contribution to journalArticlepeer-review

114 Citations (Scopus)


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
Issue number32
Early online date24 Jul 2007
Publication statusPublished - 1 Aug 2007
Externally publishedYes


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