Fragment molecular orbital calculations for biomolecules

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Updated: Oct 16, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.6K

Kaori Fukuzawa1, Shigenori Tanaka2

  • 1School 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.

Current Opinion in Structural Biology
|October 16, 2021
PubMed

Keywords:
Computational structural biologyFragment molecular orbital (FMO) methodIn silico drug discoveryInteraction energy analysisMachine learning

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