Nature of Bonding in Nine Planar Hydrogen-Bonded Adenine ... Thymine Base Pair

0327968 - ÚOCHB 2010 RIV US eng J - Článek v odborném periodiku
Ran, Jiong - Hobza, Pavel
Nature of Bonding in Nine Planar Hydrogen-Bonded Adenine . Thymine Base Pair.
Journal of Physical Chemistry B. Roč. 113, č. 9 (2009), s. 2933-2936. ISSN 1520-6106. E-ISSN 1520-5207
Grant CEP: GA MŠMT LC512
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: adenine...thymine base pair * hydrogen-bonded structures * correlated ab initio calculations
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.471, rok: 2009

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.
Trvalý link: http://hdl.handle.net/11104/0005403