{"id":{"repo_id":"dut","oai_identifier":"oai:openscholar.dut.ac.za:10321/2174"},"canonical_url":"https://search.dev.ndltd.org/etd/dut/oai:openscholar.dut.ac.za:10321/2174","repository":{"repo_id":"dut","name":"Durban University of Technology","base_url":"https://openscholar.dut.ac.za/server/oai/request"},"display":{"title":"A computational study of Trishomocubane amino acid dipeptide","abstract":"A dissertation submitted in partial fulfilment of the requirements for the degree of Master of Technology: Chemistry, Durban Institute of Technology, Durban, South Africa, 2004.","abstract_html":"A dissertation submitted in partial fulfilment of the requirements for the degree of Master of Technology: Chemistry, Durban Institute of Technology, Durban, South Africa, 2004.","abstract_has_math":false,"creators":["Govender, Poomani Penny"],"institution":null,"degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":["Bisetty, Krishna","Kruger, H. G."],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2017,"date_issued":"2017-01-31T06:49:41Z","date_published":"2017-01-31T06:49:41Z","updated_at":"2026-07-27T19:21:00Z","subjects":["Amino acids--Synthesis","Peptides--Synthesis","Molecular structure--Data processing","Molecular structure--Computer simulation"],"languages":["en"],"rights":[],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["DIT104122","https://doi.org/10.51415/10321/2174"],"render_values":[{"text":"DIT104122","href":null,"code":true},{"text":"https://doi.org/10.51415/10321/2174","href":"https://doi.org/10.51415/10321/2174","code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/10321/2174","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Bisetty, Krishna","Kruger, H. G."]},{"key":"dc:creator","label":"Author","values":["Govender, Poomani Penny"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2017-01-31T06:49:41Z","2004"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Amino acids--Synthesis","Peptides--Synthesis","Molecular structure--Data processing","Molecular structure--Computer simulation"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["DIT104122","http://hdl.handle.net/10321/2174","https://doi.org/10.51415/10321/2174"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["A dissertation submitted in partial fulfilment of the requirements for the degree of Master of Technology: Chemistry, Durban Institute of Technology, Durban, South Africa, 2004.","4-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.","M"]},{"key":"dc:format","label":"Dc Format","values":["70 p","application/pdf"]},{"key":"dc:title","label":"Title","values":["A computational study of Trishomocubane amino acid dipeptide"]}]}],"canonical_facts":{"dc:contributor":["Bisetty, Krishna","Kruger, H. G."],"dc:creator":["Govender, Poomani Penny"],"dc:date":["2017-01-31T06:49:41Z","2004"],"dc:description":["A dissertation submitted in partial fulfilment of the requirements for the degree of Master of Technology: Chemistry, Durban Institute of Technology, Durban, South Africa, 2004.","4-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.","M"],"dc:format":["70 p","application/pdf"],"dc:identifier":["DIT104122","http://hdl.handle.net/10321/2174","https://doi.org/10.51415/10321/2174"],"dc:language":["en"],"dc:subject":["Amino acids--Synthesis","Peptides--Synthesis","Molecular structure--Data processing","Molecular structure--Computer simulation"],"dc:title":["A computational study of Trishomocubane amino acid dipeptide"],"dc:type":["Thesis"]},"updated_at":"2026-07-27T19:21:00Z"}