{"id":{"repo_id":"cape-town","oai_identifier":"oai:open.uct.ac.za:11427/6363"},"canonical_url":"https://search.dev.ndltd.org/etd/cape-town/oai:open.uct.ac.za:11427/6363","repository":{"repo_id":"cape-town","name":"University of Cape Town","base_url":"https://open.uct.ac.za/oai/request"},"display":{"title":"Computer simulations of Fréchet dendrimers in solutions","abstract":"The structure and dynamics of dendrimers in solution are studied through nanosecond atomistic Molecular Dynamics (MD) simulations of explicitly solvated Fréchet dendrimers, generations G1 to G5. The properties of these dendrimers are investigated in four solvent invironments: vacuum and water (representatives of poor solvents), and tetrahydrofuran (THF) and chloroform (representatives of good solvents). To establish the quality of the solvent on the conformation of the dendrimer, additional nanosecond MD simulations fo the dendrimers are performed, from both inititally folded and unfolded conformations.","abstract_html":"The structure and dynamics of dendrimers in solution are studied through nanosecond atomistic Molecular Dynamics (MD) simulations of explicitly solvated Fréchet dendrimers, generations G1 to G5. The properties of these dendrimers are investigated in four solvent invironments: vacuum and water (representatives of poor solvents), and tetrahydrofuran (THF) and chloroform (representatives of good solvents). To establish the quality of the solvent on the conformation of the dendrimer, additional nanosecond MD simulations fo the dendrimers are performed, from both inititally folded and unfolded conformations.","abstract_has_math":false,"creators":["Simpson, Stephen Charles"],"institution":"Department of Chemistry","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":["Naidoo, Kevin","Moss, John R"],"committee_chairs":[],"committee_members":[],"year":2005,"date_issued":"2005","date_published":"2005","updated_at":"2026-07-22T22:23:12Z","subjects":[],"languages":["eng"],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/11427/6363","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Naidoo, Kevin","Moss, John R"]},{"key":"dc:creator","label":"Author","values":["Simpson, Stephen Charles"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2014-08-13T14:29:59Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2014-08-13T14:29:59Z"]},{"key":"dc:date.issued","label":"Date","values":["2005"]},{"key":"dc:publisher.department","label":"Dc Publisher Department","values":["Department of Chemistry"]},{"key":"dc:publisher.institution","label":"Dc Publisher Institution","values":["University of Cape Town"]},{"key":"dc:type","label":"Dc Type","values":["Doctoral Thesis"]},{"key":"dc:type.qualificationlevel","label":"Dc Type Qualificationlevel","values":["Doctoral"]},{"key":"dc:type.qualificationname","label":"Dc Type Qualificationname","values":["PhD"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language.iso","label":"Language (ISO)","values":["eng"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/11427/6363"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Includes bibliographical references (leaves 187-210)."]},{"key":"dc:description.abstract","label":"Abstract","values":["The structure and dynamics of dendrimers in solution are studied through nanosecond atomistic Molecular Dynamics (MD) simulations of explicitly solvated Fréchet dendrimers, generations G1 to G5. The properties of these dendrimers are investigated in four solvent invironments: vacuum and water (representatives of poor solvents), and tetrahydrofuran (THF) and chloroform (representatives of good solvents). To establish the quality of the solvent on the conformation of the dendrimer, additional nanosecond MD simulations fo the dendrimers are performed, from both inititally folded and unfolded conformations."]},{"key":"dc:title","label":"Title","values":["Computer simulations of Fréchet dendrimers in solutions"]}]}],"canonical_facts":{"dc:contributor.advisor":["Naidoo, Kevin","Moss, John R"],"dc:creator":["Simpson, Stephen Charles"],"dc:date.accessioned":["2014-08-13T14:29:59Z"],"dc:date.available":["2014-08-13T14:29:59Z"],"dc:date.issued":["2005"],"dc:description":["Includes bibliographical references (leaves 187-210)."],"dc:description.abstract":["The structure and dynamics of dendrimers in solution are studied through nanosecond atomistic Molecular Dynamics (MD) simulations of explicitly solvated Fréchet dendrimers, generations G1 to G5. The properties of these dendrimers are investigated in four solvent invironments: vacuum and water (representatives of poor solvents), and tetrahydrofuran (THF) and chloroform (representatives of good solvents). To establish the quality of the solvent on the conformation of the dendrimer, additional nanosecond MD simulations fo the dendrimers are performed, from both inititally folded and unfolded conformations."],"dc:identifier.uri":["http://hdl.handle.net/11427/6363"],"dc:language.iso":["eng"],"dc:publisher.department":["Department of Chemistry"],"dc:publisher.institution":["University of Cape Town"],"dc:title":["Computer simulations of Fréchet dendrimers in solutions"],"dc:type":["Doctoral Thesis"],"dc:type.qualificationlevel":["Doctoral"],"dc:type.qualificationname":["PhD"]},"updated_at":"2026-07-22T22:23:12Z"}