Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes

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dc.contributor.advisorNaidoo, Kevin Jen_ZA
dc.contributor.authorGamieldien, Mogamat Riedaaen_ZA
dc.date.accessioned2014-12-30T06:52:06Z
dc.date.available2014-12-30T06:52:06Z
dc.date.issued2012en_ZA
dc.descriptionIncludes bibliographical references.en_ZA
dc.description.abstractSimulating 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...en_ZA
dc.identifier.apacitationGamieldien, M. R. (2012). <i>Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes</i>. (Thesis). University of Cape Town ,Faculty of Science ,Department of Chemistry. Retrieved from http://hdl.handle.net/11427/10567en_ZA
dc.identifier.chicagocitationGamieldien, Mogamat Riedaa. <i>"Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes."</i> Thesis., University of Cape Town ,Faculty of Science ,Department of Chemistry, 2012. http://hdl.handle.net/11427/10567en_ZA
dc.identifier.citationGamieldien, M. 2012. Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes. University of Cape Town.en_ZA
dc.identifier.ris TY - Thesis / Dissertation AU - Gamieldien, Mogamat Riedaa AB - 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... DA - 2012 DB - OpenUCT DP - University of Cape Town LK - https://open.uct.ac.za PB - University of Cape Town PY - 2012 T1 - Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes TI - Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes UR - http://hdl.handle.net/11427/10567 ER - en_ZA
dc.identifier.urihttp://hdl.handle.net/11427/10567
dc.identifier.vancouvercitationGamieldien MR. Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes. [Thesis]. University of Cape Town ,Faculty of Science ,Department of Chemistry, 2012 [cited yyyy month dd]. Available from: http://hdl.handle.net/11427/10567en_ZA
dc.language.isoengen_ZA
dc.publisher.departmentDepartment of Chemistryen_ZA
dc.publisher.facultyFaculty of Scienceen_ZA
dc.publisher.institutionUniversity of Cape Town
dc.subject.otherChemistryen_ZA
dc.titleParameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumesen_ZA
dc.typeDoctoral Thesis
dc.type.qualificationlevelDoctoral
dc.type.qualificationnamePhDen_ZA
uct.type.filetypeText
uct.type.filetypeImage
uct.type.publicationResearchen_ZA
uct.type.resourceThesisen_ZA
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