Conformational possibilities of uridine: DFT quantum mechanical investigation
نویسندگان
چکیده
منابع مشابه
An NMR and quantum mechanical investigation of solvent effects on conformational equilibria of butanedinitrile.
Vicinal proton-proton NMR couplings and ab initio quantum mechanics have been used to investigate solvent effects on conformational equilibria of butanedinitrile. The trans and gauche conformations are about equally favored at room temperature in solvents of low dielectric constant while the equilibrium is essentially the statistical proportions of one-third trans and two-thirds gauche in water...
متن کاملConformational analysis of flephedrone using quantum mechanical models
Flephedrone is an analogue of cathinone - chemically similar to ephedrine, cathine and other amphetamines. Conformations of all isomers of flephedrone have been studied at the quantum-chemical level. Calculations have been performed using DFT and MP2 methods with two basis sets - 6-31G and 6-31G(d,p). Results show that there are low energy conformers for the ortho, meta, and para isomers that a...
متن کاملDFT Conformational Studies of a-Maltotriose
Recent DFT optimization studies on a-maltose improved our understanding of the preferred conformations of a-maltose. The present study extends these studies to a-maltotriose with three a-D-glucopyranose residues linked by two a-[1?4] bridges, denoted herein as DP-3’s. Combinations of gg, gt, and tg hydroxymethyl groups are included for both ‘‘c’’ and ‘‘r’’ hydroxyl rotamers. When the hydroxymet...
متن کاملQuantum mechanical investigation of 4-hydroxy phenyl azobenzene adsorption on the boron nitride nanotubes
In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...
متن کاملA quantum-mechanical investigation of functional group effect on 5,5'-disubstituted-1,1'-azobis(tetrazoles)
The present work reports the detailed B3LYP/6-311++G(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. All computations were carried out in gas phase attemperature 293.15 K and pressure 1 atm. Firstly; the potential energy surface (PES) of the groundstate of the mol...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Biopolymers and Cell
سال: 2008
ISSN: 0233-7657,1993-6842
DOI: 10.7124/bc.00079c