title: Development of accurate force fields for the simulation of biomineralization.
abstract: The existence of an accurate force field (FF) model that reproduces the free-energy landscape is a key prerequisite for the simulation of biomineralization. Here, the stages in the development of such a model are discussed including the quality of the water model, the thermodynamics of polymorphism, and the free energies of solvation for the relevant species. The reliability of FFs can then be benchmarked against quantities such as the free energy of ion pairing in solution, the solubility product, and the structure of the mineral-water interface.
authors.affiliation: Department of Chemistry, Nanochemistry Research Institute, Curtin University, GPO Box U1987, Perth, Western Australia, Australia.
authors.forename: Paolo
authors.initials: P
authors.lastname: Raiteri
authors.forename: Raffaella
authors.initials: R
authors.lastname: Demichelis
authors.forename: Julian D
authors.initials: JD
authors.lastname: Gale
mesh_terms: D002119:Calcium Carbonate / Q000737:chemistry / Q000378:metabolism*; D003460:Crystallization; D008954:Models, Biological; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D044367:Phase Transition; D012995:Solubility; D012996:Solutions; D012997:Solvents / Q000737:chemistry; D013499:Surface Properties; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D012996:Solutions; D012997:Solvents; D014867:Water; D002119:Calcium Carbonate
keywords: Calcium carbonate; Force fields; Free energies; Ion pairing; Molecular dynamics; Simulation; Solvation; Water models