TY - JOUR
T1 - Fragment molecular orbital calculations for biomolecules
AU - Fukuzawa, Kaori
AU - Tanaka, Shigenori
N1 - Funding Information:
This study was partially supported by the Platform Project for Supporting Drug Discovery and Life Science Research (Basis for Supporting Innovative Drug Discovery and Life Science Research) (BINDS) from the Japan Agency for Medical Research and Development (AMED) (grant number JP21am0101113 ). Part of this research was also performed in the activities of the FMO drug design consortium (FMODD).
Funding Information:
This study was partially supported by the Platform Project for Supporting Drug Discovery and Life Science Research (Basis for Supporting Innovative Drug Discovery and Life Science Research) (BINDS) from the Japan Agency for Medical Research and Development (AMED) (grant number JP21am0101113). Part of this research was also performed in the activities of the FMO drug design consortium (FMODD).
Publisher Copyright:
© 2021 Elsevier Ltd
PY - 2022/2
Y1 - 2022/2
N2 - 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.
AB - 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.
KW - Computational structural biology
KW - Fragment molecular orbital (FMO) method
KW - In silico drug discovery
KW - Interaction energy analysis
KW - Machine learning
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U2 - 10.1016/j.sbi.2021.08.010
DO - 10.1016/j.sbi.2021.08.010
M3 - Review article
C2 - 34656048
AN - SCOPUS:85116873074
SN - 0959-440X
VL - 72
SP - 127
EP - 134
JO - Current Opinion in Structural Biology
JF - Current Opinion in Structural Biology
ER -