QM/MM modeling of the mechanism of the reduction of FAD by NADPH at the active site of human glutathione reductase
Resumen:
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.
| 2024 | |
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Chemistry Medicine, Health and Life Sciences QM/MM calculations Quantum mechanics Molecular mechanics |
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| Agencia Nacional de Investigación e Innovación | |
| REDATA | |
| https://doi.org/10.60895/redata/EJDCVY | |
| Acceso abierto |
