Unveiling the Catalytic Mechanism of NADP+-Dependent Isocitrate Dehydrogenase with QM/MM Calculations
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https://zenodo.org/record/8328760
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资源简介：
Raw molecular dynamics simulations for the complexes simulated for 20 ns with the AMBER 12 software. Details can be found in the original manuscript (https://doi.org/10.1021/acscatal.5b01928). Molecular topology in AMBER Parameter Topology format and Trajectories in NETCDF binary coordinate format.
Two protonation states were simulated: non-charged state of catalytic Lys212/Asp275 (LYN626+ASH275+ASP666) and charged state of catalytic Lys212/Asp275 (LYS626+ASP275+ASP666)
Production trajectories are included in the MM-MD folders. Input and restart coordinates files for reproducibility are located in folders inputs and rst.
Instructions for the calculations are summarized in amber_min-md.sh.
创建时间：
2023-09-12
