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Nature of Bonding in Nine Planar Hydrogen-Bonded Adenine ... Thymine Base Pair
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SYSNO ASEP 0327968 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Nature of Bonding in Nine Planar Hydrogen-Bonded Adenine ... Thymine Base Pair Author(s) Ran, Jiong (UOCHB-X)
Hobza, Pavel (UOCHB-X) RID, ORCIDNumber of authors 2 Source Title Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106
Roč. 113, č. 9 (2009), s. 2933-2936Number of pages 4 s. Language eng - English Country US - United States Keywords adenine...thymine base pair ; hydrogen-bonded structures ; correlated ab initio calculations Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000263732700045 DOI 10.1021/jp810001v Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2010
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