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The residual hematocrit was mixed immediately with 1 mL chilled, isotonic MBB (purchased from Calbiochem) buffer solution (pH 7.5) containing the following: 5 mmol MBB/L, 17.5 mmol Na 2 EDTA/L, 50 mmol potassium phosphate/L, 50 mmol serine/L, and 50 mmol boric acid/L

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A custom residue library describing the covalent adduct was subsequently constructed and incorporated into the system topology using the LEaP module, where the covalent bond between the cysteine sulfur and the ligand carbon atom (SGC07) was explicitly defined with parameters taken from GAFF2

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