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


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