The study of the canonical Watson-Crick DNA base pairs by Moller-Plesset perturbation method: the nature of their stability

• Дата: 2004
• Автори: Danilov, V.I., Anisimov, V.M.
• Формат: Стаття
• Мова: English
• Опубліковано: Інститут молекулярної біології і генетики НАН України 2004
• Назва видання: Біополімери і клітина
• Теми: Ювілеї
• Онлайн доступ: http://dspace.nbuv.gov.ua/handle/123456789/154993
• Назва журналу: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Цитувати: The study of the canonical Watson-Crick DNA base pairs by Moller-Plesset perturbation method: the nature of their stability / V.I. Danilov, V.M. Anisimov // Біополімери і клітина. — 2004. — Т. 20, № 1-2. — С. 71-76. — Бібліогр.: 26 назв. — англ.

Gas-phase gradient optimization was carried out on the canonical Watson-Crick DNA base pairs using the second-order Moller-Plesset (MP2) perturbation method at the 6-31G* and 6-31G*(0.25) basis sets. It is detected that full geometry optimization at the MP2 level leads to an intrinsically nonplanar propeller-twisted and buckled geometry of G-C and A-T base pairs. Morokuma-Kitaura (MK) and reduced variational space (RVS) methods of the decomposition for molecular Hartree-Fock interaction energies were used for the investigation of the hydrogen bonding in the Watson-Crick base pairs in question. It is shown that the stability of the hydrogen-bonded DNA base pairs originates mainly from electrostatic interactions. At the same time the polarization, charge transfer and dispersion interactions also make considerable contribution to the attraction energy of bases.