Mechanism of the dibutyl 4-nitrophenyl phosphate hydrolysis by Pd-PTE phosphotriesterase revealed by QM/MM MD simulations
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Topology psf file of the model system comprosing Pd-PTE phosphotriesterase and dibutyl 4-nitrophenyl phosphate solvated in the rectangular water box and neutralized. PDB files obtained from QM/MM tMD rajectories of correspondig regions: ES – enzyme-substrate complex; TS1 and TS2 – transition states; INT – intermediate; EP – enzyme product.
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Zenodo创建时间：
2023-12-11
