Development of accurate force fields for the simulation of biomineralisation
Abstract
The existence of an accurate force field model that reproduces the free energy landscape is a key pre-requisite for the simulation of biomineralisation. 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 force fields 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.
Citation
Raiteri, Paolo and Demichelis, Raffaella and Gale, Julian. 2013. Development of accurate force fields for the simulation of biomineralisation, in James J. De Yoreo (ed), Methods in Enzymology, v. 532, pp. 3-23. Burlington: Academic Press.
Source Title
Methods in Enzymology
ISBN
Collection
Related items
Showing items related by title, author, creator and subject.
-
Taylor, Zoe Rebecca (2011)There has been a recent focus on investigating the properties of semi-conductors at the nanoscale as it is well known that the band-gap of semi-conducting materials is altered due to quantum confinement effects. The ...
-
Karamertzanis, P.; Raiteri, Paolo; Galindo, A. (2010)We propose a novel, anisotropic rigid-body intermolecular potential model to predict the properties of water and the hydration free energies of neutral organic solutes. The electrostatic interactions of water and the ...
-
Gandhi, Neha Sureshchandra (2011)Glycosaminoglycans (GAGs) are ubiquitous complex carbohydrate molecules present on the cell surfaces and in extracellular matrices (ECM) of vertebrate and invertebrate tissues. The interactions of sulphated GAGs such as ...