Fragment molecular orbital calculations for biomolecules

Kaori Fukuzawa; Shigenori Tanaka

doi:10.1016/j.sbi.2021.08.010

Fragment molecular orbital calculations for biomolecules

Curr Opin Struct Biol. 2022 Feb:72:127-134. doi: 10.1016/j.sbi.2021.08.010. Epub 2021 Oct 13.

Authors

Kaori Fukuzawa¹, Shigenori Tanaka²

Affiliations

¹ School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa, Tokyo, 142-8501, Japan; Department of Biomolecular Engineering, Graduate School of Engineering, Tohoku University, 6-6-11 Aoba, Aramaki, Aoba-ku, Sendai, 980-8579, Japan. Electronic address: k-fukuzawa@hoshi.ac.jp.
² Graduate School of System Informatics, Department of Computational Science, Kobe University, 1-1 Rokkodai, Nada-ku, Kobe, 657-8501, Japan.

PMID: 34656048
DOI: 10.1016/j.sbi.2021.08.010

Abstract

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.

Keywords: Computational structural biology; Fragment molecular orbital (FMO) method; In silico drug discovery; Interaction energy analysis; Machine learning.

Publication types

Research Support, Non-U.S. Gov't
Review

MeSH terms

Drug Discovery*
Proteins / chemistry
Quantum Theory*

Substances

Proteins