Thiourea and urea in water drops and in the active site of TcDH
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https://zenodo.org/record/4284072
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Thiourea and urea in water drops and in the active site of TcDH.
Equilibrium geometry configurations obtained at the QM(PBE0/6-31G**)/MM(AMBER) level of theory.
Coordinates of QM subsystems have "qm" in names of PDB files.
创建时间：
2020-11-22
