Fragment molecular orbital calculations for biomolecules

Kaori Fukuzawa, Shigenori Tanaka

Research output: Contribution to journalReview articlepeer-review

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.

Original languageEnglish
Pages (from-to)127-134
Number of pages8
JournalCurrent Opinion in Structural Biology
Volume72
DOIs
Publication statusPublished - 2022 Feb

Keywords

  • Computational structural biology
  • Fragment molecular orbital (FMO) method
  • In silico drug discovery
  • Interaction energy analysis
  • Machine learning

ASJC Scopus subject areas

  • Structural Biology
  • Molecular Biology

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