Recent Developments in Computational Bioinorganic Chemistry

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• 作者：Robert J. Deeth
• 关键词：Transition metal ; Redox enzyme ; Active site ; Mechanism
• 刊名：Structure & Bonding
• 出版年：2004
• 出版时间：2004
• 年：2004
• 卷：113
• 期：1
• 页码：p.37
• 全文大小：711 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Inorganic Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1616-8550

文摘

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.