Water-peptide dynamics during conformational transitions

Dmitry Nerukh, Sergey Karabasov

    Research output: Contribution to journalArticlepeer-review


    Transitions between metastable conformations of a dipeptide are investigated using classical molecular dynamics simulation with explicit water molecules. The distribution of the surrounding water at different moments before the transitions and the dynamical correlations of water with the peptide's configurational motions indicate that the water molecules represent an integral part of the molecular system during the conformational changes, in contrast to the metastable periods when water and peptide dynamics are essentially decoupled.
    Original languageEnglish
    Pages (from-to)815-819
    Number of pages5
    JournalJournal of Physical Chemistry Letters
    Issue number5
    Publication statusPublished - 19 Feb 2013


    • peptide conformations
    • conformational transitions
    • water dynamics
    • conformational dynamics


    Dive into the research topics of 'Water-peptide dynamics during conformational transitions'. Together they form a unique fingerprint.

    Cite this