A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1
✍ Scribed by Ismael Tejero; Àngels González-Lafont; José M. Lluch
- Publisher
- John Wiley and Sons
- Year
- 2007
- Tongue
- English
- Weight
- 202 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
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 C11 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. J Comput Chem, 2007