Unnatural covalent DNA base pairing: Quantum chemical study

Journal of Physical Chemistry A

Volumn 106, Issue 40, 2002, Pages 9319-9324

  Kryachko, Eugene S ^a,b   Nguyen, Minh Tho ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b BOGOLYUBOV INSTITUTE FOR THEORETICAL PHYSICS   (Ukraine)

Author keywords

[No Author keywords available]

Indexed keywords

DOUBLE HELIX ARCHITECTURES;

CHEMICAL BONDS; HYDROGEN BONDS; HYDROPHOBICITY; QUANTUM THEORY;

DNA;

EID: 0037058057     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp020810s     Document Type: Article

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64. 18 The geometries of all covalent base pairs considered in the present work were fully optimized without any constraint on a possible planarity. The harmonic vibrations were also calculated in order to locate their minimum energy structure and to analyze further their vibrational spectra and thermodynamic properties. The hydrophobic base pairs were studied via the B3LYP/6-31G method.
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