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The possible catalytic mechanism of the reduction of nitrite by copper‐containing nitrite reductases (CuNiRs) is examined by using the M06 function according to two copper models, which include type‐one copper (T1Cu) and type‐two copper (T2Cu) sites. Examinations confirm that the protonation of two residues, His255 and Asp98, near the T2Cu site, can modulate the redox states of T1Cu and T2Cu, but...
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