{"id":{"repo_id":"nus","oai_identifier":"oai:scholarbank.nus.edu.sg:10635/134411"},"canonical_url":"https://search.dev.ndltd.org/etd/nus/oai:scholarbank.nus.edu.sg:10635/134411","repository":{"repo_id":"nus","name":"National University of Singapore","base_url":"https://scholarbank.nus.edu.sg/oai/request"},"display":{"title":"A COMPUTATIONAL STUDY ON BIOCHEMICAL REACTIONS OF SULFUR-CONTAINING COMPOUNDS","abstract":"This thesis reports on the computational studies of biochemical reactions in two sulfur-containing systems: (1) DNA methylation by the DNA methyltransferase via nucleophilic addition of a Cysteine thiol and methyl transfer from SAM to cytosine; (2) H2S release from the reaction of a free thiol and garlic-derived organosulfur compounds. The thesis has 7 main chapters. Chapter 1 introduces the two sulfur-containing systems and the objectives of the studies. Chapter 2 describes the theoretical methods and models. Chapter 3 presents a novel 3D model of the human DNMT1-DNA complex from homology modelling and MD simulations. Chapter 4 presents a mechanistic study on the first two steps of the DNA methylation using the DFT method based on small model systems. Chapter 5 and Chapter 6 present a DFT study on H2S release from organosulfur compounds and glutathione. Chapter 7 summarizes the thesis and suggests some future work.","abstract_html":"This thesis reports on the computational studies of biochemical reactions in two sulfur-containing systems: (1) DNA methylation by the DNA methyltransferase via nucleophilic addition of a Cysteine thiol and methyl transfer from SAM to cytosine; (2) H2S release from the reaction of a free thiol and garlic-derived organosulfur compounds. The thesis has 7 main chapters. Chapter 1 introduces the two sulfur-containing systems and the objectives of the studies. Chapter 2 describes the theoretical methods and models. Chapter 3 presents a novel 3D model of the human DNMT1-DNA complex from homology modelling and MD simulations. Chapter 4 presents a mechanistic study on the first two steps of the DNA methylation using the DFT method based on small model systems. Chapter 5 and Chapter 6 present a DFT study on H2S release from organosulfur compounds and glutathione. Chapter 7 summarizes the thesis and suggests some future work.","abstract_has_math":false,"creators":["XI YU"],"institution":null,"degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2016,"date_issued":"2016-08-05","date_published":"2016-08-05","updated_at":"2026-07-24T03:32:56Z","subjects":["Computational, sulfur-containing compounds, DNA methylation, homology modeling, hydrogen sulfide release, reaction mechanism"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":null,"outbound_label":null,"outbound_source":null},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:creator","label":"Author","values":["XI YU"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.issued","label":"Date","values":["2016-08-05"]},{"key":"dc:relation.isreferencedby","label":"Dc Relation Isreferencedby","values":["https://scholarbank.nus.edu.sg/handle/10635/134411"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Computational, sulfur-containing compounds, DNA methylation, homology modeling, hydrogen sulfide release, reaction mechanism"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["https://scholarbank.nus.edu.sg/bitstreams/d2308030-915a-4f2c-8c94-a90a77539e81/download"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["This thesis reports on the computational studies of biochemical reactions in two sulfur-containing systems: (1) DNA methylation by the DNA methyltransferase via nucleophilic addition of a Cysteine thiol and methyl transfer from SAM to cytosine; (2) H2S release from the reaction of a free thiol and garlic-derived organosulfur compounds. The thesis has 7 main chapters. Chapter 1 introduces the two sulfur-containing systems and the objectives of the studies. Chapter 2 describes the theoretical methods and models. Chapter 3 presents a novel 3D model of the human DNMT1-DNA complex from homology modelling and MD simulations. Chapter 4 presents a mechanistic study on the first two steps of the DNA methylation using the DFT method based on small model systems. Chapter 5 and Chapter 6 present a DFT study on H2S release from organosulfur compounds and glutathione. Chapter 7 summarizes the thesis and suggests some future work."]},{"key":"dc:format.checksum.md5","label":"Dc Format Checksum Md5","values":["21cdc3d9b32e92bfa56deb7684c69fde","4754026fe8c607b341844cd743c195e8"]},{"key":"dc:title","label":"Title","values":["A COMPUTATIONAL STUDY ON BIOCHEMICAL REACTIONS OF SULFUR-CONTAINING COMPOUNDS"]}]}],"canonical_facts":{"dc:creator":["XI YU"],"dc:date.issued":["2016-08-05"],"dc:description.abstract":["This thesis reports on the computational studies of biochemical reactions in two sulfur-containing systems: (1) DNA methylation by the DNA methyltransferase via nucleophilic addition of a Cysteine thiol and methyl transfer from SAM to cytosine; (2) H2S release from the reaction of a free thiol and garlic-derived organosulfur compounds. The thesis has 7 main chapters. Chapter 1 introduces the two sulfur-containing systems and the objectives of the studies. Chapter 2 describes the theoretical methods and models. Chapter 3 presents a novel 3D model of the human DNMT1-DNA complex from homology modelling and MD simulations. Chapter 4 presents a mechanistic study on the first two steps of the DNA methylation using the DFT method based on small model systems. Chapter 5 and Chapter 6 present a DFT study on H2S release from organosulfur compounds and glutathione. 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