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...
| Main Authors: | , , |
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| Format: | Book Chapter |
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Academic Press
2013
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/8315 |
| _version_ | 1848745621486305280 |
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| author | Raiteri, Paolo Demichelis, Raffaella Gale, Julian |
| author2 | James J. De Yoreo |
| author_facet | James J. De Yoreo Raiteri, Paolo Demichelis, Raffaella Gale, Julian |
| author_sort | Raiteri, Paolo |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T06:20:16Z |
| format | Book Chapter |
| id | curtin-20.500.11937-8315 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:20:16Z |
| publishDate | 2013 |
| publisher | Academic Press |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-83152017-09-13T14:37:52Z Development of accurate force fields for the simulation of biomineralisation Raiteri, Paolo Demichelis, Raffaella Gale, Julian James J. De Yoreo Water models Calcium carbonate Solvation Free energies Force fields Simulation Molecular dynamics Ion pairing 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. 2013 Book Chapter http://hdl.handle.net/20.500.11937/8315 10.1016/B978-0-12-416617-2.00001-1 Academic Press restricted |
| spellingShingle | Water models Calcium carbonate Solvation Free energies Force fields Simulation Molecular dynamics Ion pairing Raiteri, Paolo Demichelis, Raffaella Gale, Julian Development of accurate force fields for the simulation of biomineralisation |
| title | Development of accurate force fields for the simulation of biomineralisation |
| title_full | Development of accurate force fields for the simulation of biomineralisation |
| title_fullStr | Development of accurate force fields for the simulation of biomineralisation |
| title_full_unstemmed | Development of accurate force fields for the simulation of biomineralisation |
| title_short | Development of accurate force fields for the simulation of biomineralisation |
| title_sort | development of accurate force fields for the simulation of biomineralisation |
| topic | Water models Calcium carbonate Solvation Free energies Force fields Simulation Molecular dynamics Ion pairing |
| url | http://hdl.handle.net/20.500.11937/8315 |