Article (Scientific journals)
Noncovalent Interactions of DNA Bases with Naphthalene and Graphene
Cho, Yeonchoo; Min, Seung Kyu; Yun, Jeonghun et al.
2013In JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (4), p. 2090-2096
Peer reviewed
 

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Abstract :
[en] The complexes of a DNA base bound to graphitic systems are studied. Considering naphthalene as the simplest graphitic system, DNA base naphthalene complexes are scrutinized at high levels of ab initio theory including coupled cluster theory with singles, doubles, and perturbative triples excitations [CCSD(T)] at the complete basis set (CBS) limit. The stacked configurations are the most stable, where the CCSD(T)/CBS binding energies of guanine, adenine, thymine, and cytosine are 9.31 8.48, 8.53, 7.30 kcal/mol, respectively. The energy components are investigated using symmetry-adapted perturbation theory based on density functional theory including the dispersion energy. We compared the CCSD(T)/CBS results with several density functional methods applicable to periodic systems. Considering accuracy and availability, the optB86b nonlocal functional and the Tkatchenko-Scheffler functional are used to study the binding energies of nucleobases on graphene. The predicted values are 18-24 kcal/mol, though many-body effects on screening and energy need to be further considered.
Disciplines :
Chemistry
Author, co-author :
Cho, Yeonchoo;  Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea
Min, Seung Kyu;  Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea
Yun, Jeonghun;  Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea
Kim, Woo Youn;  Department of Chemistry and KAIST Institute for NanoCentury, KAIST, Daejeon 305-701, Korea
Tkatchenko, Alexandre ;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany
Kim, Kwang S.;  Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea
External co-authors :
yes
Title :
Noncovalent Interactions of DNA Bases with Naphthalene and Graphene
Publication date :
2013
Journal title :
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
ISSN :
1549-9618
Publisher :
AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, Unknown/unspecified
Volume :
9
Issue :
4
Pages :
2090-2096
Peer reviewed :
Peer reviewed
Commentary :
Article
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