Ab initio Study of the Structure of Isocytosine-Cytosine Standard Watson-Crick Base Pairs in the Gas Phase and in Water Full article
Journal |
International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X |
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Output data | Year: 1998, Volume: 69, Number: 1, Pages: 37-47 Pages count : 11 DOI: 10.1002/(SICI)1097-461X(1998)69:1<37::AID-QUA6>3.3.CO;2-9 | ||||
Tags | HYDROGEN-BONDED COMPLEXES; MOLECULES MODELING CYTOSINE; DENSITY-FUNCTIONAL THEORY; SOLVATION FREE-ENERGIES; ISOLATION FT-IR; PROTONATED CYTOSINE; SMALL CLUSTERS; FORCE-FIELDS; AR MATRICES; THERMODYNAMICS | ||||
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Abstract:
Ab initio quantum chemical studies at the HF and MP2 levels with the 6-31G* basis set were performed for H-bonded isocytosine–cytosine standard Watson–Crick base pairs (denoted as iCC1) in the gas phase and in a water solution. Full geometry optimizations at the HF level without any constraints on the planarity of these complexes were carried out. The water solution was modeled by the explicit inclusion of one, two, four, and six water molecules. Six waters create the first full coordination sphere around the iCC1 base pair. All potentially possible hydration positions of the iCC1 base pair with one and two water molecules were considered. The interaction and solvation energies were corrected for the basis-set superposition error by using the full Boys–Bernardi counterpoise correction scheme. It was shown that inclusion of six instead of one, two, or four water molecules has a crucial effect on the geometry of the iCC1 base pair. In the case of six water molecules, the iCC1 moiety becomes strongly nonplanar, while in the case of a smaller number of water molecules, it deviates only slightly from the planar conformation as is adopted in the gas phase. Based on the results of these calculations, the nature of the specific H-bonding interactions, solvation effects, and the interaction energies are discussed.
Cite:
Zhanpeisov N.U.
, Leszczynski J.
Ab initio Study of the Structure of Isocytosine-Cytosine Standard Watson-Crick Base Pairs in the Gas Phase and in Water
International Journal of Quantum Chemistry. 1998. V.69. N1. P.37-47. DOI: 10.1002/(SICI)1097-461X(1998)69:1<37::AID-QUA6>3.3.CO;2-9 WOS РИНЦ
Ab initio Study of the Structure of Isocytosine-Cytosine Standard Watson-Crick Base Pairs in the Gas Phase and in Water
International Journal of Quantum Chemistry. 1998. V.69. N1. P.37-47. DOI: 10.1002/(SICI)1097-461X(1998)69:1<37::AID-QUA6>3.3.CO;2-9 WOS РИНЦ
Dates:
Submitted: | Jun 5, 1997 |
Accepted: | Aug 26, 1997 |
Published print: | Jul 1, 1998 |
Published online: | Dec 6, 1998 |
Identifiers:
Web of science | WOS:000074306500006 |
Elibrary | 30063967 |
Chemical Abstracts | 1998:403661 |
Chemical Abstracts (print) | 129:158037 |
OpenAlex | W4241223446 , W2033308436 |