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.
|Journal||Journal of Computational Chemistry|
|Publication status||Published - 30 Apr 2007|
- Hydrogen abstraction
- PM3/d parameters for iron
- Semiempirical model
- Soybean lipoxygenase-1