Interactions of the Watson-Crick nucleic acid base pairs with carbon nanotubes and graphene: DFT and MP2 study

S. G. Stepanian; M. V. Karachevtsev; V. A. Karachevtsev; L. Adamowicz

doi:10.1016/j.cplett.2014.07.035

Interactions of the Watson-Crick nucleic acid base pairs with carbon nanotubes and graphene: DFT and MP2 study

S. G. Stepanian, M. V. Karachevtsev, V. A. Karachevtsev, L. Adamowicz

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Abstract

Structures and interaction energies of complexes formed by Watson-Crick base pairs and carbon surfaces (nanotubes and graphene) are investigated using the DFT M05-2X and MP2 quantum chemical computational methods. High structural flexibility of the complexes is demonstrated. Structures with approximately parallel and perpendicular orientations of the base pairs and the nanotube main axis are revealed. The complexes formed by the GC base pair and large-diameter zigzag nanotubes with the perpendicular orientation of the two systems are found to be the lowest energy configurations. Decomposition of the interaction energies into two-body contributions is applied to explain the nature of the interaction. The question of how the interaction between a base pair and a carbon surface affects the H-bonding between the nucleobases in the pair is elucidated.

Original language	English (US)
Pages (from-to)	186-191
Number of pages	6
Journal	Chemical Physics Letters
Volume	610-611
DOIs	https://doi.org/10.1016/j.cplett.2014.07.035
State	Published - Aug 28 2014

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Interactions of the Watson-Crick nucleic acid base pairs with carbon nanotubes and graphene: DFT and MP2 study",

abstract = "Structures and interaction energies of complexes formed by Watson-Crick base pairs and carbon surfaces (nanotubes and graphene) are investigated using the DFT M05-2X and MP2 quantum chemical computational methods. High structural flexibility of the complexes is demonstrated. Structures with approximately parallel and perpendicular orientations of the base pairs and the nanotube main axis are revealed. The complexes formed by the GC base pair and large-diameter zigzag nanotubes with the perpendicular orientation of the two systems are found to be the lowest energy configurations. Decomposition of the interaction energies into two-body contributions is applied to explain the nature of the interaction. The question of how the interaction between a base pair and a carbon surface affects the H-bonding between the nucleobases in the pair is elucidated.",

author = "Stepanian, {S. G.} and Karachevtsev, {M. V.} and Karachevtsev, {V. A.} and L. Adamowicz",

note = "Funding Information: An allocation of computer time from the Computational Center at Institute for Low Temperature Physics and Engineering and from UA Research High Performance Computing (HPC) and High Throughput Computing (HTC) at the University of Arizona is gratefully acknowledged. We acknowledge financial support from National Academy of Sciences of Ukraine (Grant N 0114U001070 ) and from State Fund for Fundamental Researches of Ukraine (Grant N 54.1/044 ). The authors thank Prof. A.N. Ogurtsov for helpful discussions. ",

year = "2014",

month = aug,

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doi = "10.1016/j.cplett.2014.07.035",

language = "English (US)",

volume = "610-611",

pages = "186--191",

journal = "Chemical Physics Letters",

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T1 - Interactions of the Watson-Crick nucleic acid base pairs with carbon nanotubes and graphene

T2 - DFT and MP2 study

AU - Stepanian, S. G.

AU - Karachevtsev, M. V.

AU - Karachevtsev, V. A.

AU - Adamowicz, L.

N1 - Funding Information: An allocation of computer time from the Computational Center at Institute for Low Temperature Physics and Engineering and from UA Research High Performance Computing (HPC) and High Throughput Computing (HTC) at the University of Arizona is gratefully acknowledged. We acknowledge financial support from National Academy of Sciences of Ukraine (Grant N 0114U001070 ) and from State Fund for Fundamental Researches of Ukraine (Grant N 54.1/044 ). The authors thank Prof. A.N. Ogurtsov for helpful discussions.

PY - 2014/8/28

Y1 - 2014/8/28

N2 - Structures and interaction energies of complexes formed by Watson-Crick base pairs and carbon surfaces (nanotubes and graphene) are investigated using the DFT M05-2X and MP2 quantum chemical computational methods. High structural flexibility of the complexes is demonstrated. Structures with approximately parallel and perpendicular orientations of the base pairs and the nanotube main axis are revealed. The complexes formed by the GC base pair and large-diameter zigzag nanotubes with the perpendicular orientation of the two systems are found to be the lowest energy configurations. Decomposition of the interaction energies into two-body contributions is applied to explain the nature of the interaction. The question of how the interaction between a base pair and a carbon surface affects the H-bonding between the nucleobases in the pair is elucidated.

AB - Structures and interaction energies of complexes formed by Watson-Crick base pairs and carbon surfaces (nanotubes and graphene) are investigated using the DFT M05-2X and MP2 quantum chemical computational methods. High structural flexibility of the complexes is demonstrated. Structures with approximately parallel and perpendicular orientations of the base pairs and the nanotube main axis are revealed. The complexes formed by the GC base pair and large-diameter zigzag nanotubes with the perpendicular orientation of the two systems are found to be the lowest energy configurations. Decomposition of the interaction energies into two-body contributions is applied to explain the nature of the interaction. The question of how the interaction between a base pair and a carbon surface affects the H-bonding between the nucleobases in the pair is elucidated.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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Interactions of the Watson-Crick nucleic acid base pairs with carbon nanotubes and graphene: DFT and MP2 study

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