Nature of Bonding in Nine Planar Hydrogen-Bonded Adenine ... Thymine Base Pair
Result description
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 NBOcharacteristics.
Keywords
adenine...thymine base pairhydrogen-bonded structurescorrelated ab initio calculations
The result's identifiers
Result code in IS VaVaI
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Nature of Bonding in Nine Planar Hydrogen-Bonded Adenine ... Thymine Base Pair
Original language description
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 NBOcharacteristics.
Czech name
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Czech description
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Classification
Type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
LC512: Center for biomolecules and complex molecular systems
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
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Volume of the periodical
113
Issue of the periodical within the volume
9
Country of publishing house
US - UNITED STATES
Number of pages
4
Pages from-to
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UT code for WoS article
000263732700045
EID of the result in the Scopus database
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Basic information
Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CF - Physical chemistry and theoretical chemistry
Year of implementation
2009