UNSPECIFIED (2004) Computational bioinorganic chemistry. PRINCIPLES AND APPLICATIONS OF DENSITY IN INORGANIC CHEMISTRY II, 113 . pp. 37-69. ISSN 0081-5993

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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.

Item Type:	Journal Item
Subjects:	Q Science > QD Chemistry
Series Name:	STRUCTURE AND BONDING
Journal or Publication Title:	PRINCIPLES AND APPLICATIONS OF DENSITY IN INORGANIC CHEMISTRY II
Publisher:	SPRINGER-VERLAG BERLIN
ISSN:	0081-5993
Date:	2004
Volume:	113
Number of Pages:	33
Page Range:	pp. 37-69
Identification Number:	10.1007/b97941
Publication Status:	Published
URI:	http://wrap.warwick.ac.uk/id/eprint/7474

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