Abstract
Selected examples of density functional theory applied to modelling the active site structures and mechanisms of metalloenzymes are discussed. Factors influencing the design of suitable structural models and the theoretical strategies for computing their structures, energies and properties are presented before describing the calculations on a number of redox-active enzymes containing one or more of Cu, Co, Ni, Fe and Mo.
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Abbreviations
- Ado-CH2·:
-
Deoxyadenosyl radical
- BDE:
-
Bond dissociation energy
- CCP:
-
Cytochrome c peroxidase
- DFT:
-
Density functional theory
- ET:
-
Electron transfer
- EXAFS:
-
Extended X-ray absorption fine structure
- FeMoco:
-
Iron molybdenum cofactor
- GO:
-
Galactose oxidase
- HAT:
-
Hydrogen atom transfer
- HF:
-
Hartree-Fock
- IMOMM:
-
Integrated molecular orbital/molecule mechanics
- LDA:
-
Local density approximation
- LSD:
-
Local spin density
- MM:
-
Molecular mechanics
- MMO:
-
Methane monooxygenase
- MO:
-
Molecular orbital
- MSXα:
-
Multiple scattering Xα
- N2ase:
-
Nitrogenase
- QM/MM:
-
Quantum mechanics/molecular mechanics
- RNR:
-
Ribonucleotide reductase
- TM:
-
Transition metal
- TS:
-
Transition state
- WOC:
-
Water oxidising complex
- XnO:
-
Xanthine oxidase
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Deeth, R.J. (2004). Recent Developments in Computational Bioinorganic Chemistry. In: Principles and Applications of Density Functional Theory in Inorganic Chemistry II. Structure and Bonding, vol 113. Springer, Berlin, Heidelberg. https://doi.org/10.1007/b97941
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DOI: https://doi.org/10.1007/b97941
Publisher Name: Springer, Berlin, Heidelberg
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