Please use this identifier to cite or link to this item: https://hdl.handle.net/10321/2174
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dc.contributor.advisorBisetty, Krishna-
dc.contributor.advisorKruger, H. G.-
dc.contributor.authorGovender, Poomani Pennyen_US
dc.date.accessioned2017-01-31T06:49:41Z
dc.date.available2017-01-31T06:49:41Z
dc.date.issued2004-
dc.identifier.otherDIT104122-
dc.identifier.urihttp://hdl.handle.net/10321/2174-
dc.descriptionA dissertation submitted in partial fulfilment of the requirements for the degree of Master of Technology: Chemistry, Durban Institute of Technology, Durban, South Africa, 2004.en_US
dc.description.abstract4-amino-(D3)-trishomocubane-4-carboxylic acid (tris-amino acid) is a constrained a-amino acid residue that exhibits peculiar conformational characteristics. The aim of the present study is to provide a deeper understanding of these features, which can be used as a guide when chOOSing@shomocubane as suitable building blocks for peptide design. The Ca carbon of@ishomocubane forms part of the cyclic structure, and consequently a peptidic environment was simulated with an acetyl group on its N-terminus and a methyl amide group on its C-terminus. This study involved a complete exploration of the conformational profile of (Yishomocubane using computational techniques.The parm94 parametization of the AMBER oio forc@eld was used to explore the conformational space of the peptide,Q)\xEFshomocubane. The Ramachandran maps computed at the molecular mechanics level' with the parm94 forc@\xEFeld parameters compared reasonably with the corresponding maps computed at the Hartree Fock (HF) level, using the 6-31G* basis set. The results of this study revealed that the conformational profile of the @ishomocubane peptide can be characterized by four low energy regions, viz., C7ax, C7eq, 310 and al helical structures.en_US
dc.format.extent70 pen_US
dc.language.isoenen_US
dc.subject.lcshAmino acids--Synthesisen_US
dc.subject.lcshPeptides--Synthesisen_US
dc.subject.lcshMolecular structure--Data processingen_US
dc.subject.lcshMolecular structure--Computer simulationen_US
dc.titleA computational study of Trishomocubane amino acid dipeptideen_US
dc.typeThesisen_US
dc.description.levelMen_US
dc.identifier.doihttps://doi.org/10.51415/10321/2174-
item.languageiso639-1en-
item.openairetypeThesis-
item.cerifentitytypePublications-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextWith Fulltext-
item.grantfulltextopen-
Appears in Collections:Theses and dissertations (Applied Sciences)
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