Ab initio calculations on simple heterocycles and DNA base-pair triplets

摘要

Ab initio calculations (HF and B3LYP) were performed on the simplest triplex-forming heterocycles, namely 2-aminopyridine, 2-aminoquinoline, 2-aminopyrrole and 2-aminoindole. Computations show propeller and buckle conformations between purines and triplex-forming heterocycles. Isomorphicity, H-bonding energy and comparison of computational methods are also presented.