Computing free energy hypersurfaces for anisotropic intermolecular associations

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dc.contributor.advisorNaidoo, Kevin Jen_ZA
dc.contributor.authorStrümpfer, Johanen_ZA
dc.date.accessioned2014-08-13T14:25:50Z
dc.date.available2014-08-13T14:25:50Z
dc.date.issued2009en_ZA
dc.descriptionIncludes abstract.en_ZA
dc.descriptionIncludes bibliographical references.en_ZA
dc.description.abstractAdaptive reaction coordinate force biaisng methods have been previously used for calculating the free energy of conformation and chemical reactions amongst others. Here a generalized method is described that is able to produce free energies in multiple dimension, descriptively named the free energies from adaptive reaction coordinate forces (FEARCF) method. To illustrate it a multidemensional intermolecular orientational free energy surface is calculated, and it is demonstrated how to invesrigate complex systems such as protein conformation and liquids.en_ZA
dc.identifier.apacitationStrümpfer, J. (2009). <i>Computing free energy hypersurfaces for anisotropic intermolecular associations</i>. (Thesis). University of Cape Town ,Faculty of Science ,Department of Chemistry. Retrieved from http://hdl.handle.net/11427/6290en_ZA
dc.identifier.chicagocitationStrümpfer, Johan. <i>"Computing free energy hypersurfaces for anisotropic intermolecular associations."</i> Thesis., University of Cape Town ,Faculty of Science ,Department of Chemistry, 2009. http://hdl.handle.net/11427/6290en_ZA
dc.identifier.citationStrümpfer, J. 2009. Computing free energy hypersurfaces for anisotropic intermolecular associations. University of Cape Town.en_ZA
dc.identifier.ris TY - Thesis / Dissertation AU - Strümpfer, Johan AB - Adaptive reaction coordinate force biaisng methods have been previously used for calculating the free energy of conformation and chemical reactions amongst others. Here a generalized method is described that is able to produce free energies in multiple dimension, descriptively named the free energies from adaptive reaction coordinate forces (FEARCF) method. To illustrate it a multidemensional intermolecular orientational free energy surface is calculated, and it is demonstrated how to invesrigate complex systems such as protein conformation and liquids. DA - 2009 DB - OpenUCT DP - University of Cape Town LK - https://open.uct.ac.za PB - University of Cape Town PY - 2009 T1 - Computing free energy hypersurfaces for anisotropic intermolecular associations TI - Computing free energy hypersurfaces for anisotropic intermolecular associations UR - http://hdl.handle.net/11427/6290 ER - en_ZA
dc.identifier.urihttp://hdl.handle.net/11427/6290
dc.identifier.vancouvercitationStrümpfer J. Computing free energy hypersurfaces for anisotropic intermolecular associations. [Thesis]. University of Cape Town ,Faculty of Science ,Department of Chemistry, 2009 [cited yyyy month dd]. Available from: http://hdl.handle.net/11427/6290en_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.titleComputing free energy hypersurfaces for anisotropic intermolecular associationsen_ZA
dc.typeMaster Thesis
dc.type.qualificationlevelMasters
dc.type.qualificationnameMScen_ZA
uct.type.filetypeText
uct.type.filetypeImage
uct.type.publicationResearchen_ZA
uct.type.resourceThesisen_ZA
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