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Harmonic restraints of 50.0 kcal mol 1 2 were applied to the solutes, including the crystallographic ions, to allow solvent relaxation while preserving the maximum fidelity to the docking pose, and the Andersen temperature coupling scheme 81,82 was used to control and equalize the temperature

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Soon it appeared that although the production of the drug was very cheap, acetanilide could not be used as an antipyretic medicament due to its high toxicity, the most alarming was met-hemoglobinemia