Fragment molecular orbital calculations for biomolecules

Kaori Fukuzawa, Shigenori Tanaka

研究成果: Review article査読

抄録

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.

本文言語English
ページ(範囲)127-134
ページ数8
ジャーナルCurrent Opinion in Structural Biology
72
DOI
出版ステータスPublished - 2022 2

ASJC Scopus subject areas

  • 構造生物学
  • 分子生物学

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