The ONIOM Method and its Applications to Enzymatic Reactions

摘要: ONIOM is a flexible hybrid scheme that can combine the most suitable computational methods for given system without previous parameterization. The reason its flexibility all calculations are performed on complete molecular systems, and total energy obtained from an extrapolation scheme. Most commonly used combination of quantum mechanics method (ONIOM QM:MM), we describe applications this to several enzymatic e.g., glutathione peroxidase methylmalonyl-CoA mutase. role protein highlighted by comparing models with explicit inclusion matrix. We also outline future directions application enzymes. One major deficiencies QM/MM in general, including QM:MM, poor description electrostatic interactions between QM MM region. An attractive alternative QM:MM take advantage multi-layer capability design three-layer QM:QM’:MM models. In QM’ relatively fast orbital charge transfer mutual polarization reactive region surroundings