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|Title:||A COMPUTATIONAL STUDY ON BIOCHEMICAL REACTIONS OF SULFUR-CONTAINING COMPOUNDS||Authors:||XI YU||Keywords:||Computational, sulfur-containing compounds, DNA methylation, homology modeling, hydrogen sulfide release, reaction mechanism||Issue Date:||5-Aug-2016||Citation:||XI YU (2016-08-05). A COMPUTATIONAL STUDY ON BIOCHEMICAL REACTIONS OF SULFUR-CONTAINING COMPOUNDS. ScholarBank@NUS Repository.||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.||URI:||http://scholarbank.nus.edu.sg/handle/10635/134411|
|Appears in Collections:||Ph.D Theses (Open)|
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