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Nucleoside Structure using Ab-Initio Computational Methods
, M.Sc. Thesis Sharif University of Technology ; Tafazzoli, Mohsen (Supervisor)
Abstract
The spin – spin coupling constants have been calculated by the Gaussian 2009 program in order to study the nucleosides conformation. To study the effect of solvent, the calculations were performed in four solvent including water, DMSO, chloroform and Carbon tetrachloride.
Also, the comparison is done on two computing methods including DFT (B3LYP) and HF using 6-311++g** and 6-311g basis set.One bonding (1JC-H), two bonding (2JN-H, 2JC-H) and three bonging coupling constants (3JC-H) have been calculated for unpaired adenosine, thymidine and uridine molecules.Formation of intra-molecular hydrogen bond and electron pair repulsion, respectively, makes the compounds stable and unstable....
Also, the comparison is done on two computing methods including DFT (B3LYP) and HF using 6-311++g** and 6-311g basis set.One bonding (1JC-H), two bonding (2JN-H, 2JC-H) and three bonging coupling constants (3JC-H) have been calculated for unpaired adenosine, thymidine and uridine molecules.Formation of intra-molecular hydrogen bond and electron pair repulsion, respectively, makes the compounds stable and unstable....
Study of the Affecting Factors on the Stability of G-Quadruplex Structures
, Ph.D. Dissertation Sharif University of Technology ; Tafazzoli, Mohsen (Supervisor)
Abstract
We used spectroscopic techniques to study self-assembled structures based on nucleobases like G-quadruplexes and macrocycles. Also we used DOSY NMR technique to study hydrogen bonding network in alcohol solutions. First part of our results indicate thermodynamic stability and slow kinetic of G-quadruplexes in apolar aromatic solvents like toluene. Also our results show easy monitoring of formation of each K+ or Na+ complex by NMR, due to the low solubility of alkaline metal salts in apolar media and possibility to stop at any given time in order to control G-quadruplex yield. When combined with suitable functional units, these valuable attributes may be used for the noncovalent synthesis of...