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- Title
Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems.
- Authors
Kitakawa, Colin K.; Maruyama, Tomohiro; Oonari, Jinta; Mitsuta, Yuki; Kawakami, Takashi; Okumura, Mitsutaka; Yamaguchi, Kizashi; Yamanaka, Shusuke; Kitagawa, Yasutaka; Kishi, Ryohei; Nakano, Masayoshi
- 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.
- Subjects
METAL complexes; PHOTOSYSTEMS; METAL ions; ELECTRON density; ENZYMES
- Publication
Molecules, 2019, Vol 24, Issue 4, p821
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules24040821