Direct Assessment of Interresidue Forces in Watson-Crick Base Pairs Using Theoretical Compliance Constants

Overview

Journal J Am Chem Soc

Publisher American Chemical Society

Specialty Chemistry

Date 2004 Dec 17

PMID 15600318

Citations 13

Authors

Jorg Grunenberg

Affiliations

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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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