Thiourea and urea in water drops and in the active site of TcDH
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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.
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2020-11-21
