Amino acid interaction networks: application to biomolecules

The formation of the three-dimensional (3D) protein structure depends essentially on the amino acid-amino acid (AA-AA) interaction networks. Structural and computational approaches have been developed to predict these amino acid networks. However, there is a pressing need to estimate these interaction networks based on more accurate approaches, such as quantum-mechanical calculations. In this context, we calculated a parameter known as amino acid bond pairs (AABP), which we successfully applied to a variety of biological systems. AABP is applied to biomolecular systems, including SARS-CoV-2 spike protein, and the interface between spike protein and angiotensin enzyme 2 (ACE2). This new concept can be applied to protein design, understanding the mutation process leading to vaccine development.