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Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes
Includes bibliographical references.
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| Other Authors: | |
| Format: | Thesis |
| Language: | English |
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Department of Chemistry
2014
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| _version_ | 1867611334029344768 |
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| access_status_str | Open Access |
| author | Gamieldien, Mogamat Riedaa |
| author2 | Naidoo, Kevin J |
| author_browse | Gamieldien, Mogamat Riedaa Naidoo, Kevin J |
| author_facet | Naidoo, Kevin J Gamieldien, Mogamat Riedaa |
| author_sort | Gamieldien, Mogamat Riedaa |
| collection | Thesis |
| description | Includes bibliographical references. |
| format | Thesis |
| id | oai:open.uct.ac.za:11427/10567 |
| institution | University of Cape Town (South Africa) |
| language | eng |
| license_str | Not specified — see source repository |
| provenance_str_mv | Harvested via OAI-PMH from UCTD — University of Cape Town Open Access Repository |
| publishDate | 2014 |
| publishDateRange | 2014 |
| publishDateSort | 2014 |
| publisher | Department of Chemistry |
| publisherStr | Department of Chemistry |
| record_format | dspace |
| source_str | UCTD — University of Cape Town Open Access Repository |
| spelling | oai:open.uct.ac.za:11427/10567 Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes Gamieldien, Mogamat Riedaa Naidoo, Kevin J Chemistry Includes bibliographical references. Simulating a system of 300,000+ atoms, such as an explicitly solvated protein using all atom molecular dynamics on the microsecond time-scale, would require an enormous amount of computing power and specialized software, even with which would still require months of computing time. However, if the atomic degrees of freedom of the system can be reduced (or averaged) in some physically intuitive manner, while still retaining a connection with the underlying atomistic detail, microsecond simulations could be achieved within weeks or days. Coarse-graining, a sub-class of mesoscale modelling, is used to represent molecules in a reduced form as either regular spheroids (ellipsoids) or as continuum models, using specialized interaction potentials. The Gay-Berne is a one such coarse-grain potential, which has been particularly successful in that it has been used in modelling of liquid crystals, protein dynamics and lipid membrane and micelle formation... 2014-12-30T06:52:06Z 2014-12-30T06:52:06Z 2012 Doctoral Thesis Doctoral PhD http://hdl.handle.net/11427/10567 eng application/pdf Department of Chemistry Faculty of Science University of Cape Town |
| spellingShingle | Chemistry Gamieldien, Mogamat Riedaa Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes |
| thesis_degree_str | Doctoral |
| title | Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes |
| title_full | Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes |
| title_fullStr | Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes |
| title_full_unstemmed | Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes |
| title_short | Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes |
| title_sort | parameterization of the gay berne coarse grained potential from atomistically detailed anisotropic free energy volumes |
| topic | Chemistry |
| url | http://hdl.handle.net/11427/10567 |
| work_keys_str_mv | AT gamieldienmogamatriedaa parameterizationofthegaybernecoarsegrainedpotentialfromatomisticallydetailedanisotropicfreeenergyvolumes |