title: A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1.
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.
authors.affiliation: Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Barcelona, Spain.
authors.forename: Ismael
authors.initials: I
authors.lastname: Tejero
authors.forename: Angels
authors.initials: A
authors.lastname: González-Lafont
authors.forename: José M
authors.initials: JM
authors.lastname: Lluch
mesh_terms: D000465:Algorithms; D002384:Catalysis; D006859:Hydrogen / Q000737:chemistry*; D007501:Iron / Q000737:chemistry*; D019787:Linoleic Acid / Q000737:chemistry; D008084:Lipoxygenase / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D006859:Hydrogen; D019787:Linoleic Acid; D007501:Iron; C101084:lipoxygenase L-1; D008084:Lipoxygenase