QM/MM modeling of the mechanism of the reduction of FAD by NADPH at the active site of human glutathione reductase
Input files for geometry optimization of stable species and transition states with tcl-ChemShell; AMBER coordinates and topologies used for QM/MM calculations; input files for reaction coordinate scan.
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| Format: | dataset |
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2024
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| Online Access: | https://doi.org/10.60895/redata/EJDCVY |
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