Computing Redox Potentials of Type-1 Copper Sites Using Combined Quantum Mechanical/Molecular Mechanical Method

Abstract

Type-1 copper centers belong to the family of metal-containing oxidoreductases, where the redox active moiety is a copper ion bound in a nitrogen-sulfur donor environment. These metallosites, commonly known as blue-copper proteins, act as electron mediators within electron transport chains as the copper shuttles between Cu(I) and Cu(II) states. The purpose of this study was to gain an insight into the role of protein matrix on the redox potentials of the copper center by using combined quantum mechanical/molecular mechanical simulation.