How does pressure affect barrier compression and isotope effects in an enzymatic hydrogen tunneling reaction?

Linus O. Johannissen, Nigel S. Scrutton, Michael J. Sutcliffe

    Research output: Contribution to journalArticlepeer-review

    Abstract

    Promoting vibrations-sub-ps donor-acceptor compressive modes in H-transfer reactions-cannot be directly observed experimentally. By using molecular dynamics simulations, an enzymic promoting vibration was identified that becomes stiffer with increasing pressure. This result explains previously observed changes in the rate and kinetic isotope effect for this enzyme-catalyzed H-transfer (see picture; NADH=nicotinamide adenine dinucleotide, FMN=flavin mononucleotide). © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
    Original languageEnglish
    Pages (from-to)2129-2132
    Number of pages3
    JournalAngewandte Chemie - International Edition
    Volume50
    Issue number9
    DOIs
    Publication statusPublished - 25 Feb 2011

    Keywords

    • compressive modes
    • enzyme catalysis
    • H-tunneling
    • kinetic isotope effect
    • promoting vibrations

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