First-principles study on the structure and optical spectroscopy of the redox-active center of blue copper proteins
Chemical Physics(2020)
摘要
•The optical properties of BC protein were studied by first-principles calculations.•The ligand Met plays an indispensable role in the optical properties of BC protein.•The spectral differences originate from the different ground state wave functions.
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关键词
Blue copper protein,Redox-active center,First-principles calculation,Reorganization energy,Absorption spectra
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