Please use this identifier to cite or link to this item: https://scholarbank.nus.edu.sg/handle/10635/134411
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)

Show full item record
Files in This Item:
File Description SizeFormatAccess SettingsVersion 
XiY.pdf8.27 MBAdobe PDF

OPEN

NoneView/Download

Page view(s)

114
checked on May 22, 2019

Download(s)

56
checked on May 22, 2019

Google ScholarTM

Check


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.