Energy Decomposition Analysis of adenine-thymine interaction

Hydrogen bonding and van der Waals interactions play key roles in the structure of biologicalmacromolecules such as DNA and proteins [1]. The computational methods have beenwidely used to describe the nature of H-bonds [2]. Description of the nature of hydrogenbonds in different biological systems is challenging, yet.Nucleic acid bases, base pairs, and their interactions with different solvents have been studiedboth experimentally and theoretically [3]. The aim of this study is to investigate the nature ofinteraction in adenine-thymine complex.