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Parametrization of CN-Cbl. (A) Reduced model used for quantum chemical calculations in a ball and stick representation. The atoms are colored by type, with cobalt in green, and the final partial charges assigned to each heavy atom is given. (B) Simulation of CN-Cbl in a water box. The initial conformation is indicated as a thick stick representation colored by atom type. Snapshots of CN-Cbl taken every 4 ps from the 1-ns trajectory are overlaid as thin lines.
