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Hybrid Quantum and Classical Methods for Computing Kinetic Isotope Effects of Chemical Reactions in Solutions and in Enzymes
[chapter]
2008
Msphere
telephone: 1-612-625-0769, and fax: 1-612-626-7145. Running Title: QM/MM methods for kinetic isotope effects. Abstract: A method for incorporating quantum mechanics into enzyme kinetics modeling is presented. Three aspects are emphasized: (1) combined quantum mechanical and molecular mechanical methods are used to represent the potential energy surface for modeling bond forming and breaking processes, (2) instantaneous normal model analyses are used to incorporate quantum vibrational free
doi:10.1007/978-1-59745-177-2_3
pmid:18446281
fatcat:6bnhcj3i4rdypigyj2xbkwm55a