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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Autores principales: Kitakawa, Colin K., Maruyama, Tomohiro, Oonari, Jinta, Mitsuta, Yuki, Kawakami, Takashi, Okumura, Mitsutaka, Yamaguchi, Kizashi, Yamanaka, Shusuke
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6412466/
https://www.ncbi.nlm.nih.gov/pubmed/30823580
http://dx.doi.org/10.3390/molecules24040821
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author Kitakawa, Colin K.
Maruyama, Tomohiro
Oonari, Jinta
Mitsuta, Yuki
Kawakami, Takashi
Okumura, Mitsutaka
Yamaguchi, Kizashi
Yamanaka, Shusuke
author_facet Kitakawa, Colin K.
Maruyama, Tomohiro
Oonari, Jinta
Mitsuta, Yuki
Kawakami, Takashi
Okumura, Mitsutaka
Yamaguchi, Kizashi
Yamanaka, Shusuke
author_sort Kitakawa, Colin K.
collection PubMed
description 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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spelling pubmed-64124662019-04-09 Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems Kitakawa, Colin K. Maruyama, Tomohiro Oonari, Jinta Mitsuta, Yuki Kawakami, Takashi Okumura, Mitsutaka Yamaguchi, Kizashi Yamanaka, Shusuke Molecules Article 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. MDPI 2019-02-25 /pmc/articles/PMC6412466/ /pubmed/30823580 http://dx.doi.org/10.3390/molecules24040821 Text en © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Kitakawa, Colin K.
Maruyama, Tomohiro
Oonari, Jinta
Mitsuta, Yuki
Kawakami, Takashi
Okumura, Mitsutaka
Yamaguchi, Kizashi
Yamanaka, Shusuke
Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems
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
title_full Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems
title_fullStr Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems
title_full_unstemmed Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems
title_short Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems
title_sort linear response functions of densities and spin densities for systematic modeling of the qm/mm approach for mono- and poly-nuclear transition metal systems
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6412466/
https://www.ncbi.nlm.nih.gov/pubmed/30823580
http://dx.doi.org/10.3390/molecules24040821
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