Open AccessMOLGENGO: Finding Novel Molecules with Desired Electronic Properties by Capitalizing on Their Global Optimization
Author(s) -
Beomchang Kang,
Chaok Seok,
Juyong Lee
Publication year - 2021
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.1c04347
Subject(s) - fluorophore , molecule , absorption (acoustics) , oscillator strength , materials science , nanotechnology , quantum , wavelength , fluorescence , high resolution , chemical physics , biological system , chemistry , optoelectronics , physics , optics , quantum mechanics , organic chemistry , remote sensing , composite material , biology , geology , spectral line
The discovery of novel and favorable fluorophores is critical for understanding many chemical and biological studies. High-resolution biological imaging necessitates fluorophores with diverse colors and high quantum yields. The maximum oscillator strength and its corresponding absorption wavelength of a molecule are closely related to the quantum yields and the emission spectrum of fluorophores, respectively. Thus, the core step to design favorable fluorophore molecules is to optimize the desired electronic transition properties of molecules. Here, we present MOLGENGO, a new molecular property optimization algorithm, to discover novel and favorable fluorophores with machine learning and global optimization. This study reports novel molecules from MOLGENGO with high oscillator strength and absorption wavelength close to 200, 400, and 600 nm. The results of MOLGENGO simulations have the potential to be candidates for new fluorophore frameworks.