Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9577545 | Chemical Physics Letters | 2005 | 9 Pages |
Abstract
We investigated structures and electronic properties of DNA base pairs containing the lactim forms of guanine (G*) or thymine (T*) as well as the imino forms of cytosine (C*) or adenine (A*) by ab initio MP2 and DFT methods. The found stable structures of G*-T and G-T* base pairs are the nonplanar ones. The obtained formation energies indicate that G*-T and A-C* are more favorable than G-T* and A*-C. The nature of their hydrogen bonding was discussed based on the energy decomposition analysis of Morokuma-Kitaura and the reduced-variational-space methods to elucidate the possibility of the tautomerization of DNA base pairs.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Victor I. Danilov, Victor M. Anisimov, Noriyuki Kurita, Dmytro Hovorun,