Intermolecular hydrogen bonding delineates the stability of non-canonical adenine base pairs: a first-principles study.

Non-canonical nucleobase pairs differ from canonical Watson-Crick (WC) pairs in their hydrogen bonding patterns. This study uses density functional theory with empirical dispersion correction to examine the stability and electronic properties of free adenine dimers stabilized by hydrogen bonds along the WC, Sugar (S), and Hoogsteen (H) edges. Dispersion correction is crucial for accurate interaction energy evaluation.