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Recent Developments in Computational Bioinorganic Chemistry

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Principles and Applications of Density Functional Theory in Inorganic Chemistry II

Part of the book series: Structure and Bonding ((STRUCTURE,volume 113))

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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Authors and Affiliations

  1. Department of Chemistry, University of Warwick, Coventry, CV4 7AL, UK

    Robert J. Deeth

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  1. Robert J. Deeth
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Correspondence to Robert J. Deeth .

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© 2004 Springer-Verlag

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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

  • Print ISBN: 978-3-540-21861-6

  • Online ISBN: 978-3-540-40966-3

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