Direct assessment of interresidue forces in Watson-Crick base pairs using theoretical compliance constants

Jörg Grunenberg
Journal of the American Chemical Society 2004 December 22, 126 (50): 16310-1
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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