Theoretical Ab Initio Study of the Effects of Methylation on the Nature of Hydrogen Bonding in A:T Base Pair
β Scribed by Flood, Aviane; Hubbard, Curinetha; Forde, Gareth; Hill, Glake; Gorb, Leonid; Leszczynski, Jerzy
- Book ID
- 121299500
- Publisher
- Adenine Press
- Year
- 2003
- Tongue
- English
- Weight
- 392 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0739-1102
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Three hydrogen-bonded minima on the phenol-water, C6H50H-H20, potential energy surface were located with 3-21G and 6-31G\*\* basis sets at both Hartree-Fock and MP2 levels of theory. MP2 binding energies were computed using large "correlation consistent" basis sets that included extra diffuse functi