The electronic reorganization accompanying monoprotonation of DNA bases was examined employing all-valence-electron SCF molecular orbital methods, σ as well as π reorganization upon protonation is evident in all four bases. Stacking and hydrogen-bonding interactions were calculated including monopole-monopole, monopole-induced dipole, and dispersion terms between the various bases in their neutral and monoprotonated states for all possible combinations. The intermolecular interactions are invariably move favorable for half-protonated pairs (i.e., one base protonated) than for neutral pairs. Stacking interactions are always unfavorable in doubly protonated pairs (i.e., both bases protonated).
ASJC Scopus subject areas
- Colloid and Surface Chemistry