Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and
Colin K Kitakawa1, Tomohiro Maruyama2, Jinta Oonari3
1Graduate School of Science, Osaka University, Osaka 565-0871, Japan. kitakawac15@chem.sci.osaka-u.ac.jp.
Abstract:
We applied our analysis, based on a linear response function of density and spin density, to two typical transition metal complex systems-the reaction centers of P450, and oxygen evolving center in Photosystem II, both of which contain open-shell transition metal ions. We discuss the relationship between LRF of electron density and spin density and the types of units and interactions of the systems. The computational results are discussed in relation to quantum mechanics (QM) cluster and quantum mechanics/molecular mechanics (QM/MM) modeling that are employed to compute the reaction centers of enzymes.
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