Curtin University Homepage
  • Library
  • Help
    • Admin

    espace - Curtin’s institutional repository

    JavaScript is disabled for your browser. Some features of this site may not work without it.
    View Item 
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item

    Development of accurate force fields for the simulation of biomineralisation

    Access Status
    Fulltext not available
    Authors
    Raiteri, Paolo
    Demichelis, Raffaella
    Gale, Julian
    Date
    2013
    Type
    Book Chapter
    
    Metadata
    Show full item record
    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
    DOI
    10.1016/B978-0-12-416617-2.00001-1
    ISBN
    978-0-12-416617-2
    URI
    http://hdl.handle.net/20.500.11937/8315
    Collection
    • Curtin Research Publications
    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.

    Related items

    Showing items related by title, author, creator and subject.

    • Improving the efficiency of computation of free energy differences
      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 ...
    • The Use of Anisotropic Potentials in Modeling Water and Free Energies of Hydration
      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 ...
    • Molecular modelling of the interactions of complex carbohydrates with proteins
      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 ...
    Advanced search

    Browse

    Communities & CollectionsIssue DateAuthorTitleSubjectDocument TypeThis CollectionIssue DateAuthorTitleSubjectDocument Type

    My Account

    Admin

    Statistics

    Most Popular ItemsStatistics by CountryMost Popular Authors

    Follow Curtin

    • 
    • 
    • 
    • 
    • 

    CRICOS Provider Code: 00301JABN: 99 143 842 569TEQSA: PRV12158

    Copyright | Disclaimer | Privacy statement | Accessibility

    Curtin would like to pay respect to the Aboriginal and Torres Strait Islander members of our community by acknowledging the traditional owners of the land on which the Perth campus is located, the Whadjuk people of the Nyungar Nation; and on our Kalgoorlie campus, the Wongutha people of the North-Eastern Goldfields.