Adiabatic Electron Affinities of the Polyhydrated Adenine−Thymine Base Pair: A Density Functional Study
✍ Scribed by Kumar, Anil; Mishra, P. C.; Suhai, Sándor
- Book ID
- 127002592
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 173 KB
- Volume
- 109
- Category
- Article
- ISSN
- 1089-5639
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## Abstract The B3LYP/DZP++ approach has been used to investigate the properties of hydrogenated radicals and anions of adenine‐thymine (A‐T) base pairs. Our calculations show that the hydrogenated radicals and anions have relatively high stabilities compared with the single adenine and thymine bas
The potential energy surface along the hydrogen-bonded proton transfer between the Watson-Crick (WC) adenine-thymine (A-T) base pair of deoxyribonucleic acid (DNA) and its tautomeric structures is calculated with 6-31G(d,p) basis set in Hartree-Fock (HF), density functional theory with Becke's three
## Abstract Adiabatic electron affinities (__AEA__) and structural perturbations due to addition of an excess electron to each of the neutral guanine‐cytosine (G‐C), adenine‐thymine (A‐T), and hypoxanthine‐cytosine (HX‐C) base pairs were studied using the self‐consistent charge, density functional