Fragment molecular orbital calculations for biomolecules

Exploring biomolecule behavior, such as proteins and nucleic acids, using quantum mechanical theory can identify many life science phenomena from first principles. Fragment molecular orbital (FMO) calculations of whole single particles of biomolecules can determine the electronic state of the interior and surface of molecules and explore molecular recognition mechanisms based on intermolecular and intramolecular interactions. In this review, we summarized the current state of FMO calculations in drug discovery, virology, and structural biology, as well as recent developments from data science.

Automated summary

Exploring biomolecule behavior using quantum mechanical theory can identify life science phenomena from first principles. Fragment molecular orbital calculations can determine the electronic state of biomolecules and explore molecular recognition mechanisms. This review summarizes the current state of FMO calculations in drug discovery, virology, and structural biology, as well as recent developments in data science.