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  • Molecular simulation of proton transfer in biological systems [Elektronski vir]
    Mavri, Janez
    In this contribution progress in recent mainly computational studies of protontransfer processes in the systems of biological interest will be presented. We modeled the nature of monoprotonated ... histamine hydration by using Car-Parrinello molecular dynamics. We studied vibrational spectrum associated with the NH stretching of the ring NH and amino group. The proton potential snapshots were extracted from the trajectory. We carefully monitoredthe effect of the proton potential shape on the donoracceptor distance. The vibrational Schrödinger equation for the snapshots was solved numerically and the (N-H) envelope was calculated as a superposition of the 0 to 1 transitions. The effects of deuteration were considered. The calculated spectra are in very good agreement with the experiment. The results will be discussed in the context of altered protonation states, pKa values and histamine transport. Monoamine oxidase MAO is a flavoenzyme responsible for metabolism of important biogenic amines norepinephrine, serotonin and dopamine. Two isozymic forms are present, MAO A and MAO B. Irreversible inhibition of MAO B by rasageline an selegiline is in clinical use for treatment of Parkinson disease. For bond formation associated with irreversible inhibition we assumed acetylinidic mechanism. Proton/hydrogen transfer seems to be essential step of this class of reactions and is reflected in high H/D kinetic isotope effects. Preliminary computational results of MAO B inhibition and MAO catalyzed metabolism of biogenic amines will be presented. For the latter reaction the impact of tunneling will becritically examined. Nuclear quantum effects in enzymatic reactions and in particular the effect of the donoracceptor distance on the rate constant will be critically discussed.
    Vir: The 9th Triennial Congress of the World Association of Theoretical and Computational Chemists, from 17th to 22nd July, 2011, Santiago de Compostela, Spain [Elektronski vir] : WATOC 2011 (1 str.)
    Vrsta gradiva - prispevek na konferenci
    Leto - 2011
    Jezik - angleški
    COBISS.SI-ID - 4726554

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