| Abstract Scope |
The COVID-19 pandemic started in 2019 and has claimed millions of lives worldwide. In response, scientists worldwide have collaborated to tackle this problem. We employed ab initio calculations to analyze biomolecules, focusing on the spike protein of SARS-CoV-2. Our approach utilized density functional theory (DFT) to investigate the spike protein, which is crucial for its initial contact with human cells and subsequent infection spread. Introducing the innovative concept of amino acid-amino acid bond pairs (AABP), we quantified these interactions, identifying key amino acids involved and elucidating changes resulting from mutations like the Delta and Omicron variants. Furthermore, as part of our exploration into DFT applications in biomolecular research, we recently conducted analyses on the mechanical properties of solvated amino acids and the RGD peptides. |