Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems
Copyright policy )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 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.
- Osaka University Japan
Molecular Structure, linear response function, enzymes, Organic chemistry, Photosystem II Protein Complex, Water, Molecular Dynamics Simulation, Photochemical Processes, QM/MM, Article, Catalysis, transition metal complexes, Electron Transport, Oxygen, QD241-441, Coordination Complexes, Transition Elements, Quantum Theory, Oxidation-Reduction
Molecular Structure, linear response function, enzymes, Organic chemistry, Photosystem II Protein Complex, Water, Molecular Dynamics Simulation, Photochemical Processes, QM/MM, Article, Catalysis, transition metal complexes, Electron Transport, Oxygen, QD241-441, Coordination Complexes, Transition Elements, Quantum Theory, Oxidation-Reduction
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