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.

journal_name

Methods Enzymol

journal_title

Methods in enzymology

authors

Raiteri P,Demichelis R,Gale JD

doi

10.1016/B978-0-12-416617-2.00001-1

subject

Has Abstract

pub_date

2013-01-01 00:00:00

pages

3-23

eissn

0076-6879

issn

1557-7988

pii

B978-0-12-416617-2.00001-1

journal_volume

532

pub_type

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