A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1

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Abstract

This paper reports a specific reaction parameter (SRP) PM3/d model for iron that can reproduce the DFT/MM results of the hydrogen abstraction reaction from the Cl 1 position of linoleic acid by the Soybean lipoxygenase-1 enzyme. A suite of nonlinear optimization methods is outlined for semiempirical parameter development based on integrated evolutionary (genetic) and direction set minimization algorithms. The PM3/d-SRP Fe parameters are derived along three consecutive steps. The final parameterization step includes the effect of the whole enzyme in order to get a better quantum mechanical/molecular mechanical description. © 2007 Wiley Periodicals, Inc.
Original languageEnglish
Pages (from-to)997-1005
JournalJournal of Computational Chemistry
Volume28
Issue number6
DOIs
Publication statusPublished - 30 Apr 2007

Keywords

  • Hydrogen abstraction
  • PM3/d parameters for iron
  • QM/MM
  • Semiempirical model
  • Soybean lipoxygenase-1

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