Protein-Protein Interactions Analyzed by the Fragment Molecular Orbital Method.

This chapter describes the applications of the fragment molecular orbital (FMO) method to analyzing the protein-protein interactions (PPIs). Employing the protein complexes related to influenza virus, measles virus, SARS-CoV-2 and HER2, the intermolecular interactions between amino acid residues are quantitatively evaluated. Recent advances in computational methodology, such as the systematic identification of interaction hotspots, the incorporation of conformational fluctuations and the clustering-based statistical averaging are addressed.