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Photo Ulf Ryde

Ulf Ryde

Professor

Photo Ulf Ryde

Cobalamins uncovered by modern electronic structure calculations

Author

  • Kasper Jensen
  • Ulf Ryde

Summary, in English

This review describes how computational methods have contributed to the held of cobalamin chemistry since the start of the new millennium. Cobalamins are cobalt-dependent cofactors that are used for alkyl transfer and radical initiation by several classes of enzymes. Since the entry of modern electronic-structure calculations, in particular density functional methods, the understanding of the molecular mechanism of cobalamins has changed dramatically, going from a dominating view of trans-steric strain effects to a much more complex view involving an arsenal of catalytic strategies. Among these are cis-steric distortions, electrostatic stabilization of radical products, the realization that nucleotide units can serve as polar handles, and the careful design of the active sites, with polar residues in the radical enzymes and non-polar residues in the transferases. Together, these strategies explain the enigmatic Co-C bond cleavage necessary for catalysis by these enzymes. (C) 2008 Elsevier B.V. All rights reserved.

Department/s

  • Computational Chemistry

Publishing year

2009

Language

English

Pages

769-778

Publication/Series

Coordination Chemistry Reviews

Volume

253

Issue

5-6

Document type

Journal article review

Publisher

Elsevier

Topic

  • Theoretical Chemistry (including Computational Chemistry)

Keywords

  • Enzymes
  • Organometallics
  • Vitamin B-12
  • Cobalamin
  • DFT

Status

Published

ISBN/ISSN/Other

  • ISSN: 0010-8545