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Ab initio molecular orbital studies of closed shell flavins

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Abstract

Ab initio calculations with a (7 s 3 p) basis set are performed on uracil, lumazine, alloxazine and various isoalloxazines. The results as total energies and charge distributions are discussed in relation to the biochemical behaviour of the flavins. The calculations correctly predict equilibrium situations in the alloxazine-isoalloxazine system and explain the high affinity for nucleophilic addition at N5 in the flavins. The reduction of flavins and their reoxidation by oxygen are discussed.

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Author notes

  1. R. J. Platenkamp

    Present address: Kernridge Division, Shell California Production, Inc., 93389, Bakersfield, CA, USA

Authors and Affiliations

  1. Center for the Study of the Excited States of Molecules, Huygens Laboratory, University of Leiden, The Netherlands

    R. J. Platenkamp

  2. Department of Chemistry, University of Edinburgh, West Mains Road, EH9 3JJ, Edinburgh, Scotland

    M. H. Palmer

  3. Department of Biochemistry, Agricultural University, De Dreijen 11, NL-6703 BC, Wageningen, The Netherlands

    A. J. W. G. Visser

Authors
  1. R. J. Platenkamp
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  2. M. H. Palmer
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  3. A. J. W. G. Visser
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Platenkamp, R.J., Palmer, M.H. & Visser, A.J.W.G. Ab initio molecular orbital studies of closed shell flavins. Eur Biophys J 14, 393–402 (1987). https://doi.org/10.1007/BF00254862

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  • DOI: https://doi.org/10.1007/BF00254862

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