Sukhanov O. Theoretical research the structure and property of mono- and polyhydrates of guanine and adenine

Objects of investigation: mono- and polyhydrates complexes of adenine and guanine The aim: theoretical investigation the influence of water shell in geometry and property of adenine and guanine, the character of possible intermolecular interactions between water and nucleic bases and contribution water molecules to relative stability rare and canonic purine bases. The methods: non-empirical quantum chemistry and molecular dynamics methods including electron correlation at frameworks of density functional theory and the second order perturbation Moller Plesset theory. Scientific novelty: the systematic research of the structure of the most stable guanine and adenine tautomers monohydrates was performed in the context of this thesis. The specific character of intermolecular interaction was investigated for polyhydrated complexes of guanine and adenine which include 12-17 water molecules The structure adenine and guanine in water environment has been found by Car-Parrinello aproach. Application: the more precise force fields parameterization for DNA molecular dynamics and interpretation spectral data for DNA bases tautomeric transition.