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2019 | OriginalPaper | Buchkapitel

The Quest for Accurate Theoretical Models of Metalloenzymes: An Aid to Experiment

verfasst von : Matthew G. Quesne, Sam P. de Visser

Erschienen in: Transition Metals in Coordination Environments

Verlag: Springer International Publishing

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Abstract

Enzymes are versatile oxidants in Nature that catalyze a range of reactions very efficiently. Experimental studies on the mechanism of enzymes are sometimes difficult due to the short lifetime of catalytic cycle intermediates. Theoretical modeling can assist and guide experiment and elucidate mechanisms for fast reaction pathways. Two key computational approaches are in the literature, namely quantum mechanics/molecular mechanics (QM/MM) on complete enzyme structures and QM cluster models on active site structures only. These two approaches are reviewed here. We give examples where the QM cluster approach worked well and, for instance, enabled the bioengineering of an enzyme to change its functionality. In addition, several examples are given, where QM cluster models were insufficient and full QM/MM structures were needed to establish regio-, chemo-, and stereoselectivities.

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Vorheriges Kapitel Molecular Electrochemistry of Coordination Compounds—A Correlation Between Quantum Chemical Calculations and Experiment

Nächstes Kapitel Applications of Computational Chemistry to Selected Problems of Transition-Metal Catalysis in Biological and Nonbiological Systems

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Titel: The Quest for Accurate Theoretical Models of Metalloenzymes: An Aid to Experiment
verfasst von: Matthew G. Quesne
Sam P. de Visser
Verlag: Springer International Publishing
Buch: Transition Metals in Coordination Environments
Print ISBN: 978-3-030-11713-9

Electronic ISBN: 978-3-030-11714-6

Copyright-Jahr: 2019
DOI: https://doi.org/10.1007/978-3-030-11714-6_14

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