Hydrogen tunneling in enzymes and biomimetic models

Joshua P. Layfield, Sharon Hammes-Schiffer

Research output: Contribution to journalReview articlepeer-review

198 Scopus citations

Abstract

A study is conducted to demonstrate the theoretical treatments and simulation methods that have been developed to study hydrogen tunneling processes and to present examples of hydrogen tunneling in specific enzymatic and biomimetic systems. The ideas and concepts in this study have originated with assorted authors in various fields. The investigations have discussed the theoretical concepts and fundamental physical principles underlying hydrogen tunneling processes. The investigations characterize proton and hydride transfer, HAT, and EPT reactions in terms of electronic and vibrational nonadiabaticity and explain how to differentiate these types of reactions using electronic structure and semiclassical methods. The study also presents rate constant expressions for each type of reaction and discusses the approximations involved in the derivations of these expressions and the regimes in which they are valid.

Original languageEnglish (US)
Pages (from-to)3466-3494
Number of pages29
JournalChemical Reviews
Volume114
Issue number7
DOIs
StatePublished - Apr 9 2014
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Chemistry

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