Regensburg 2016 – wissenschaftliches Programm

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BP: Fachverband Biologische Physik

BP 36: Molecular Dynamics (Focus Session)

BP 36.4: Vortrag

Mittwoch, 9. März 2016, 10:30–10:45, H43

Force probe MD simulations of peptidic foldamers — Lalita Uribe, Jürgen Gauss, and •Gregor Diezemann — Institut für Physikalische Chemie, Universität Mainz, Duesbergweg 10-14, 55128 Mainz, Germany

Foldamers are small oligomers of molecular entities that fold into ordered structures. In the recent past, interest has particularly grown in the thermal and mechanical properties of peptidic foldamers due to their possible peptide-mimetic applications. Here, we present a simulation study of the mechanical unfolding pathway of different natural and artificial peptidic foldamers presenting different folded motifs. Using force probe molecular dynamics we show the importance of the rigidity of the backbone and the strength of the intra-molecular hydrogen bonds in the stabilization of the folded conformations. We analyze the statistical behavior of the unfolding pathway of the peptidic foldamers and identify the main structural properties that shape the free energy profile.