Original data for article: Gaseous organic mutagens exhibit distinct genotoxicity compared to their liquid forms
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<b>Original data for article: Gaseous organic mutagens exhibit distinct genotoxicity compared to their liquid forms</b><b>Dataset S1.</b> <b>Includ</b><b>ing</b><b> the PDB files both before and after </b><b>m</b><b>olecular-protein binding.</b> The PDB files of <i>a</i><i>da</i>, <i>FtsZ&GTP</i>, <i>recA</i>, and <i>uvrA&ATP</i> protein obtained from RCSB PROTEIN DATA BANK; The PDB files of DES and its potential hydrolysate binding with <i>recA</i>, and <i>uvrA&ATP</i>; and the PDB files of<b> </b>TBHP and its potential hydrolysate binding with<i> a</i><i>da</i> and <i>FtsZ&GTP</i>.<b>Dataset S2. All GIF files associated with the quantum chemistry calculations in this study, which can be directly run on Gaussian 16W, are included. </b>Optimization and Energy calculation of DES and TBH in liquid and gaseous phases; Transition states of the potential products formed during the natural hydrolysis of DES and TBHP in water; Excited state calculation files for DES and TBHP in both gaseous and liquid phases.<b>Dataset S3.</b> <b>Raw data files for chemical characterization</b><b>.</b> Raw files of laser flash photolysis; Raw files of the H-detected heteronuclear multiple bond correlation (HMBC) spectrums.<b>Dataset S4.</b> <b>Raw data related to the genotoxicity testing.</b> Genotoxicity data of different gene pathways; Modified CA model data; Gene pathways comparison; Statistics data of inhibition ratio; Upset data.<b>Dataset S5. Raw data related the chemical experiment</b><b>s. </b>Raw data of adsorption experiments; Raw data of hydrolysis kinetics experiments; Raw data of ROS experiments.
提供机构:
Yang, Shuo
创建时间:
2024-11-18



