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Direct assessment of interresidue forces in Watson-Crick base pairs using theoretical compliance constants
1Institut für Organische Chemie, Hagenring 30, Technische Universität Braunschweig, D-38106 Braunschweig, Germany. Joerg.Grunenberg@tu-bs.de
Abstract:
This communication presents quantum mechanical calculations of interresidue potential constants for the Watson-Crick base pairs adenine-thymine (AT) and guanine-cytosine (GC), permitting a unique quantification of hydrogen bond strengths. Due to the calculated compliance constants, large differences between individual H bonds were found, while a repulsive character of the C-H...O bond in AT can be excluded.
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