ZINDO Absorption Energy Calculations.
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Energies are given in eV, wavelengths in nm in parentheses. All geometries were optimized within the protein environment using a QM/MM DFT approach.a. Cluster including the chromophore, R92, S/C143, R197, E215, Wat1, and Wat4.b. Anionic in mKateS158A and GmKatepH10, neutral in GmKatepH7.c. Cluster 1 includes the chromophore, R92, R197, E215, and Wat4.d. Cluster 2 includes the chromophore, S/C143, and Wat1.
创建时间：
2015-12-02
