Molecular simulation-based 3D structural construction of olfactory receptor with agonist binding

Molecular simulation-based 3D structural construction of olfactory receptor with agonist binding

The structure of representative LSD No. 3, the structure of representative LSD No. 6, the structure of representative LSD No. 7, the initial structure of OR9Q2, SMILES of decoys used for docking, the python script of LSD analysis, the parameter file of colabfold, the output file of CHARMM-GUI, the p...

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Hauptverfasser: Hirao, Takumi, Ihara, Yusuke, Ijichi, Chiori, Kudo, Genki, Yoshino, Ryunosuke, Hirokawa, Takatsugu
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creator Hirao, Takumi
Ihara, Yusuke
Ijichi, Chiori
Kudo, Genki
Yoshino, Ryunosuke
Hirokawa, Takatsugu
description The structure of representative LSD No. 3, the structure of representative LSD No. 6, the structure of representative LSD No. 7, the initial structure of OR9Q2, SMILES of decoys used for docking, the python script of LSD analysis, the parameter file of colabfold, the output file of CHARMM-GUI, the parameter file of virtual screening test and the parameter file of production MD are deposited in this dataset.
doi_str_mv 10.5281/zenodo.10999820
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title Molecular simulation-based 3D structural construction of olfactory receptor with agonist binding
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