Development of accurate force fields for the simulation of biomineralisation

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Development of accurate force fields for the simulation of biomineralisation

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 t...

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Bibliographic Details
Main Authors:	Raiteri, Paolo, Demichelis, Raffaella, Gale, Julian
Other Authors:	James J. De Yoreo
Format:	Book Chapter
Published:	Academic Press 2013
Subjects:	Water models Calcium carbonate Solvation Free energies Force fields Simulation Molecular dynamics Ion pairing
Online Access:	http://hdl.handle.net/20.500.11937/8315

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