In:
Molecules, MDPI AG, Vol. 24, No. 4 ( 2019-02-25), p. 821-
Kurzfassung:
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.
Materialart:
Online-Ressource
ISSN:
1420-3049
DOI:
10.3390/molecules24040821
Sprache:
Englisch
Verlag:
MDPI AG
Publikationsdatum:
2019
ZDB Id:
2008644-1
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