Hydrolysis of SeCN and SCN in the active site of TcDH: QM/MM stationary points

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.本数据集涵盖TcDH酶活性位点内，SeCN与SCN水解反应所涉及的酶-底物复合物（ES）、过渡态（TS）及反应产物（EP）的平衡几何构型；所有构型均通过NWChem软件，在量子力学（QM）(uPBE0-D3/6-31G**)/分子力学（MM）(AMBER99)计算水平下计算得到。文件名中的"qm"代表仅包含QM部分。