{"id":{"repo_id":"ohiolink","oai_identifier":"oai:etd.ohiolink.edu:ysu1364395885"},"canonical_url":"https://search.dev.ndltd.org/etd/ohiolink/oai:etd.ohiolink.edu:ysu1364395885","repository":{"repo_id":"ohiolink","name":"OhioLINK","base_url":"https://etd.ohiolink.edu/acprod/odb_etd/ws/oai/oai"},"display":{"title":"Computational Evaluation of Mechanistic Pathways of Action of Superoxide Dismutase","abstract":"Computational studies on thermodynamics of dismutation of superoxide anion radicals (O2-) to hydrogen peroxide and molecular oxygen was conducted with various theoretical models using a variety of basis sets. The computational models include semi-empirical, Hartree-Fock and density functional contained in the Spartan 2004* program suite. The catalytic role of Cu2+ in the superoxide dismutase enzyme was reflected by observing its effect on reducing the activation energies. Activation energies were computed for various transition states complex involved in concerted, two step and three step mechanisms catalyzed by [Cu(NH3)4(H2O)2]2+. Based on this analysis, mechanisms which include the peroxy radical (.OOH) are less favored than those which include neutral O2 in a transition state complex, or involve both H+ donors and a superoxide (O2-) in a single step.","abstract_html":"Computational studies on thermodynamics of dismutation of superoxide anion radicals (O<sup>2-</sup>) to hydrogen peroxide and molecular oxygen was conducted with various theoretical models using a variety of basis sets. The computational models include semi-empirical, Hartree-Fock and density functional contained in the Spartan 2004* program suite. The catalytic role of Cu<sup>2+</sup> in the superoxide dismutase enzyme was reflected by observing its effect on reducing the activation energies. Activation energies were computed for various transition states complex involved in concerted, two step and three step mechanisms catalyzed by [Cu(NH<sub>3</sub>)<sub>4</sub>(H<sub>2</sub>O)<sub>2</sub>]<sup>2+</sup>. Based on this analysis, mechanisms which include the peroxy radical (<sup>.</sup>OOH) are less favored than those which include neutral O<sub>2</sub> in a transition state complex, or involve both H<sup>+</sup> donors and a superoxide (O<sub>2</sub><sup>-</sup>) in a single step.","abstract_has_math":false,"creators":["Velishala, Shambhavi"],"institution":"Youngstown State University","degree_name":"Master of Science in Chemistry","degree_level":"masters","degree_discipline":"Department of Chemistry","degree_department":null,"school":null,"contributors":["Mettee, Howard"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2012,"date_issued":"2012","date_published":"2012","updated_at":"2026-07-24T03:37:01Z","subjects":["Biochemistry","Physical Chemistry","Superoxide dismutase","Computational evaluation","Spartan","Computational chemistry"],"languages":["English"],"rights":["unrestricted","This thesis or dissertation is protected by copyright: all rights reserved. It may not be copied or redistributed beyond the terms of applicable copyright laws."],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://rave.ohiolink.edu/etdc/view?acc_num=ysu1364395885","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Mettee, Howard"]},{"key":"dc:creator","label":"Author","values":["Velishala, Shambhavi"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2012"]},{"key":"dc:publisher","label":"Institution","values":["Youngstown State University / OhioLINK"]},{"key":"dc:type","label":"Dc Type","values":["Electronic Thesis or Dissertation"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Department of Chemistry"]},{"key":"thesis:degree_level","label":"Degree Level","values":["masters"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Master of Science in Chemistry"]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["Youngstown State University"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Biochemistry","Physical Chemistry","Superoxide dismutase","Computational evaluation","Spartan","Computational chemistry"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["English"]},{"key":"dc:rights","label":"Dc Rights","values":["unrestricted","This thesis or dissertation is protected by copyright: all rights reserved. It may not be copied or redistributed beyond the terms of applicable copyright laws."]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://rave.ohiolink.edu/etdc/view?acc_num=ysu1364395885"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Computational studies on thermodynamics of dismutation of superoxide anion radicals (O2-) to hydrogen peroxide and molecular oxygen was conducted with various theoretical models using a variety of basis sets. The computational models include semi-empirical, Hartree-Fock and density functional contained in the Spartan 2004* program suite. The catalytic role of Cu2+ in the superoxide dismutase enzyme was reflected by observing its effect on reducing the activation energies. Activation energies were computed for various transition states complex involved in concerted, two step and three step mechanisms catalyzed by [Cu(NH3)4(H2O)2]2+. Based on this analysis, mechanisms which include the peroxy radical (.OOH) are less favored than those which include neutral O2 in a transition state complex, or involve both H+ donors and a superoxide (O2-) in a single step."]},{"key":"dc:format","label":"Dc Format","values":["application/pdf","p.78","530.4 KB"]},{"key":"dc:title","label":"Title","values":["Computational Evaluation of Mechanistic Pathways of Action of Superoxide Dismutase"]}]}],"canonical_facts":{"dc:contributor":["Mettee, Howard"],"dc:creator":["Velishala, Shambhavi"],"dc:date":["2012"],"dc:description":["Computational studies on thermodynamics of dismutation of superoxide anion radicals (O2-) to hydrogen peroxide and molecular oxygen was conducted with various theoretical models using a variety of basis sets. The computational models include semi-empirical, Hartree-Fock and density functional contained in the Spartan 2004* program suite. The catalytic role of Cu2+ in the superoxide dismutase enzyme was reflected by observing its effect on reducing the activation energies. Activation energies were computed for various transition states complex involved in concerted, two step and three step mechanisms catalyzed by [Cu(NH3)4(H2O)2]2+. Based on this analysis, mechanisms which include the peroxy radical (.OOH) are less favored than those which include neutral O2 in a transition state complex, or involve both H+ donors and a superoxide (O2-) in a single step."],"dc:format":["application/pdf","p.78","530.4 KB"],"dc:identifier":["http://rave.ohiolink.edu/etdc/view?acc_num=ysu1364395885"],"dc:language":["English"],"dc:publisher":["Youngstown State University / OhioLINK"],"dc:rights":["unrestricted","This thesis or dissertation is protected by copyright: all rights reserved. It may not be copied or redistributed beyond the terms of applicable copyright laws."],"dc:subject":["Biochemistry","Physical Chemistry","Superoxide dismutase","Computational evaluation","Spartan","Computational chemistry"],"dc:title":["Computational Evaluation of Mechanistic Pathways of Action of Superoxide Dismutase"],"dc:type":["Electronic Thesis or Dissertation"],"thesis:degree_discipline":["Department of Chemistry"],"thesis:degree_level":["masters"],"thesis:degree_name":["Master of Science in Chemistry"],"thesis:institution_name":["Youngstown State University"]},"updated_at":"2026-07-24T03:37:01Z"}