2011/09/25 by Dmitry Nerukh, Nerukh, Dmitry, Sergey Karabasov +1
Physics and Astronomy · #Biological Physics (physics.bio-ph) #FOS: Physical sciences #physics.bio-ph
paper · pdf · doi:10.48550/arxiv.1109.5389
arxiv created 2011/09/25 · arxiv updated 2011/09/27
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 water is the main driving force of the conformational changes.