Quantum chemical modeling of enzyme active sites and reaction mechanisms
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- Himo, F. Theor Chem Acc (2006) 116: 232. doi:10.1007/s00214-005-0012-1
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Density functional methods, in particular the B3LYP functional, together with the explosive enhancement of computational power, have in the last 5 years or so made it possible to model enzyme active sites and reaction mechanisms in a quite realistic way. Many mechanistic problems have indeed been addressed and solved. This review gives a brief account of the methods and models used to study enzyme active sites and their reaction mechanisms using quantum chemical methods. Examples are given from our recent work in this field. Future perspectives of the field are discussed.