VSE knjižnice (vzajemna bibliografsko-kataložna baza podatkov COBIB.SI)
  • Studies of proton transfer dynamics in biological systems : [invited lecture]
    Mavri, Janez
    In this contribution progress of recent studies of proton transfer dynamics in the systems of biological interest will be presented. Histamine belongs to a family of biogene amines and is mostly ... known for its role as an inflammation mediator, neuromodulator and neurotransmitter. 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 by a posteriori quantization of molecular motion. The effects of deuteration were considered. The calculated spectra are in very good agreement with the experiment [1]. Additional insight into the nature of hydration of histamine was obtained by the microsolvation study [2]. Nuclear quantum effects in enzymatic reactions and in particular the effect of the donor-acceptor distance on the rate constant will be critically discussed. Recently it was proposed that compression of this distance gives rise to enhanced tunneling. Some authors argued that this proposal is consistent with pressure effects on enzymatic reactions, and that the observed pressure effects support the idea of vibrationally enhanced catalysis. However, a careful analysis of the current works reveals serious inconsistencies in the evidence presented to support these hypotheses. Apparently, tunneling decreases upon compression. Relevance of nuclear quantum effects for receptor binding and activation, in particular the results for histamine H2 receptor, will be discussed [4].
    Vir: Abstract book (Str. 12)
    Vrsta gradiva - prispevek na konferenci
    Leto - 2012
    Jezik - angleški
    COBISS.SI-ID - 5079322

    Povezava(-e):

    https://mail.uaic.ro/~icpam/pdf/Abstract_book_ICPAM-9.pdf

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