Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems
Colin K. Kitakawa,
Tomohiro Maruyama,
Jinta Oonari,
Yuki Mitsuta,
Takashi Kawakami,
Mitsutaka Okumura,
Kizashi Yamaguchi,
Shusuke Yamanaka
Affiliations
Colin K. Kitakawa
Graduate School of Science, Osaka University, Osaka 565-0871, Japan
Tomohiro Maruyama
Graduate School of Science, Osaka University, Osaka 565-0871, Japan
Jinta Oonari
Graduate School of Science, Osaka University, Osaka 565-0871, Japan
Yuki Mitsuta
Graduate School of Science, Osaka University, Osaka 565-0871, Japan
Takashi Kawakami
Graduate School of Science, Osaka University, Osaka 565-0871, Japan
Mitsutaka Okumura
Graduate School of Science, Osaka University, Osaka 565-0871, Japan
Kizashi Yamaguchi
Institute for Nanodesign, Osaka University, Osaka 560-8531, Japan
Shusuke Yamanaka
Graduate School of Science, Osaka University, Osaka 565-0871, Japan
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.
