Hydrolysis of SeCN and SCN in the active site of TcDH: QM/MM stationary points
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https://zenodo.org/record/13301009
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资源简介：
Equilibrium geometry configurations of the enzyme-substrate complexes (ES), transition states (TS) and reaction products (EP) for the SeCN and SCN hydrolysis in the active site of the TcDH enzyme calculated at the QM(uPBE0-D3/6-31G**)/MM(AMBER99 level) using NWChem software. The "qm" in the file name denotes that only QM part is included.
创建时间：
2024-08-12
