Issue February 2001

category image Volume 18
No. 4 (p 493-646)
February 2001
ISSN 0739-1102

Quantum-Chemical Analysis of C-H...O and C-H...N Interactions in RNA Base Pairs H-Bond Versus Anti-H-Bond Pattern (p. 545-556)

Geometries and interaction energies of unusual UU and AA base pairs with one standard hydrogen bond (H-bond) and additional C-H...O or C-H...N contacts have been determined by quantum-chemical methods taking into account electron correlation. Whereas the C-H bond length in the UU C-H...O contact increases upon complex formation (H-bond pattern), the C-H bond of the AA C-H....N interaction is shortened (anti-H-bond pattern). The same properties are found for model complexes between U or A and formaldehyde that have intermolecular C-H...acceptor contacts but no standard H-bonds. Both the C-H...acceptor H-bond and anti-H-bond interactions are attractive. A possible influence of the donor CH group charge distribution on the interaction pattern is discussed.

Maria Brandl
Michael Meyera
Jurgen Suhnel*

Biocomputing
Institut für Molekulare Biotechnologie
Postfach 100813
D-07708 Jena, Germany

aPresent address:
Konrad-Zuse-Zentrum für Informationstechnik
Takustr.7
D-14195 Berlin-Dahlem, Germany *jsuehnel@imb-jena.de

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