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

doi:10.7124/bc.000693

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

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English (US)
Pages (from-to)	71-76
Number of pages	6
Journal	Biopolymers and Cell
Volume	20
Issue number	1-2
DOIs	https://doi.org/10.7124/bc.000693
State	Published - 2004
Externally published	Yes

ASJC Scopus subject areas

General Biochemistry, Genetics and Molecular Biology

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10.7124/bc.000693

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abstract = "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.",

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T2 - The nature of their stability

AU - Danilov, V. I.

AU - Anisimov, V. M.

N1 - Publisher Copyright: © V. I. DANILOV, V. M. ANISIMOV, 2004.

PY - 2004

Y1 - 2004

N2 - 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.

AB - 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.

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The study of the canonical watson-crick DNA base pairs by moller-plesset perturbation method: The nature of their stability

Abstract

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