Investigation of solvent effect on adenine-thymine base pair interaction

Solvents have essential impact on the properties and interactions of biomolecules, therefore, solvent effects could be origins of undesirable mutations in biological systems. The nature of adenine-thymine interaction has been studied by the energy decomposition analysis. The nature and properties of hydrogen bonds of adenine-thymine complex (specially, the controversial, weak hydrogen bond in this complex) have been investigated in the gas phase and different solvents. Solvent effect on the atoms in molecules (AIM) parameters, geometrical properties, frontier orbital energies, hardness and dipole moment of adenine-thymine complex have been investigated, too.136