Determination of the reaction path of dehalogenation reaction catalyzed by haloacid dehalogenase L-DEX YL using quantum chemical calculation

摘要

In this study, we determined a minimum energy path (MEP) of dehalogenation reaction of L-2-chloropropionate (L-2-CPA) catalyzed by L-2-haloacid dehalogenase from Pseudomonas sp. YL (L-DEX YL) using Nudged Elastic Band (NEB) method and Quantum- Mechanical/Molecular-Mechanical (QM/MM) method. In NEB method, a string of images of the system are generated and connected together with springs to represent a path from the reactant to product.