title: How enzymes work: analysis by modern rate theory and computer simulations.
abstract: Advances in transition state theory and computer simulations are providing new insights into the sources of enzyme catalysis. Both lowering of the activation free energy and changes in the generalized transmission coefficient (recrossing of the transition state, tunneling, and nonequilibrium contributions) can play a role. A framework for understanding these effects is presented, and the contributions of the different factors, as illustrated by specific enzymes, are identified and quantified by computer simulations. The resulting understanding of enzyme catalysis is used to comment on alternative proposals of how enzymes work.
authors.affiliation: Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455, USA.
authors.forename: Mireia
authors.initials: M
authors.lastname: Garcia-Viloca
authors.forename: Jiali
authors.initials: J
authors.lastname: Gao
authors.forename: Martin
authors.initials: M
authors.lastname: Karplus
authors.forename: Donald G
authors.initials: DG
authors.lastname: Truhlar
mesh_terms: D002384:Catalysis; D003198:Computer Simulation; D004798:Enzymes / Q000737:chemistry* / Q000378:metabolism*; D007700:Kinetics; D008433:Mathematics; D008956:Models, Chemical; D008958:Models, Molecular; D011487:Protein Conformation; D013816:Thermodynamics
chemical_list: D004798:Enzymes