Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems

Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems

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 be...

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Bibliographic Details
Main Authors: Colin K. Kitakawa, Tomohiro Maruyama, Jinta Oonari, Yuki Mitsuta, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi, Shusuke Yamanaka
Format: Article
Language:English
Published: MDPI AG 2019-02-01
Series:Molecules
Subjects:
linear response function
QM/MM
transition metal complexes
enzymes
Online Access:https://www.mdpi.com/1420-3049/24/4/821

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