How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations

Mireia Garcia-Viloca, Jiali Gao, Martin Karplus, Donald G. Truhlar

Research output: Contribution to journalReview article

855 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)186-195
Number of pages10
JournalScience
Volume303
Issue number5655
DOIs
StatePublished - Jan 9 2004

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