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Nature of bonding in nine planar hydrogen-bonded adenine...thymine base pairs

J. Ran, P. Hobza

. 2009 ; 113 (9) : 2933-2936.

Jazyk angličtina Země Spojené státy americké

Typ dokumentu financování organizované

Perzistentní odkaz   https://www.medvik.cz/link/bmc11016601

In this work, we investigate the mode of binding of all nine hydrogen-bonded structures of the adenine...thymine base pair. The planar H-bonded structures were optimized at the MP2/cc-pVTZ level, and the respective interaction energies, corrected for the basis set superposition error, were determined with the aug-cc-pVDZ basis set. The energy components were obtained from the DFT-SAPT procedure using the aug-cc-pVDZ basis set. The charge-transfer character of the single structures was estimated using NBO characteristics. It was established that dipole-dipole interaction itself cannot explain the preferred structure of the pair. Of the various energy components, first-order electrostatic energy plays the most important role. Second-order energy (the sum of induction and dispersion energies) amounts to about 56% of the electrostatic energy. The delta(HF) term covering among others the charge-transfer energy is rather large. The importance of delta(HF) is reflected by the NBO characteristics and especially by the NBO charge-transfer energy. The sum of the second-order energy and the delta(HF) term is only slightly smaller than the electrostatic energy (75-77%), which reflects the importance of the nonelectrostatic terms even in the case of strong H-bonded complexes. The WC structure, which exists in DNA, represents the seventh local minimum, while the three most stable structures utilize the N9-H proton donor group of the five-membered ring.

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$a Nature of bonding in nine planar hydrogen-bonded adenine...thymine base pairs / $c J. Ran, P. Hobza
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$a Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Molecular Systems, Flemingovo nam. 2, 166 10 Prague 6, Czech Republic.
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$a In this work, we investigate the mode of binding of all nine hydrogen-bonded structures of the adenine...thymine base pair. The planar H-bonded structures were optimized at the MP2/cc-pVTZ level, and the respective interaction energies, corrected for the basis set superposition error, were determined with the aug-cc-pVDZ basis set. The energy components were obtained from the DFT-SAPT procedure using the aug-cc-pVDZ basis set. The charge-transfer character of the single structures was estimated using NBO characteristics. It was established that dipole-dipole interaction itself cannot explain the preferred structure of the pair. Of the various energy components, first-order electrostatic energy plays the most important role. Second-order energy (the sum of induction and dispersion energies) amounts to about 56% of the electrostatic energy. The delta(HF) term covering among others the charge-transfer energy is rather large. The importance of delta(HF) is reflected by the NBO characteristics and especially by the NBO charge-transfer energy. The sum of the second-order energy and the delta(HF) term is only slightly smaller than the electrostatic energy (75-77%), which reflects the importance of the nonelectrostatic terms even in the case of strong H-bonded complexes. The WC structure, which exists in DNA, represents the seventh local minimum, while the three most stable structures utilize the N9-H proton donor group of the five-membered ring.
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