Yazar "Hansmann, Ulrich H. E." seçeneğine göre listele

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    Multicanonical Monte Carlo simulations of a de novo designed protein with end-to-end beta-sheet
    (Amer Inst Physics, 2014) Uyaver, Şahin; Hansmann, Ulrich H. E.
    One of the smallest proteins with end-to-end beta-sheet is the designed 36-residue protein DS119. We recently suggested that the rate-limiting step in the folding of the beta alpha beta protein is the formation of the central helix that then provides a scaffold for the parallel beta-sheet formed by the two chain ends. In the present report we investigate whether and how this folding mechanism depends on the energy function, and compare the efficiency of molecular dynamics and Monte Carlo implementations of multicanonical sampling. While we find the native structure with similar frequency as in our previous simulations, we observe that the folding mechanism differs for both force fields. (C) 2014 AIP Publishing LLC.
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    Self-assembly of phenylalanine-based molecules
    (American Chemical Society, 2015) German, H.W.; Uyaver, Şahin; Hansmann, Ulrich H. E.
    Using molecular dynamics, we study the self-assembly of phenylalanine with charged end-groups at various temperatures and concentrations. As in the case of diphenylalanine, we observe the formation of nanotubes; however, phenylalanine aggregates in layers of four, not six, molecules. The observed aggregates are consistent with recent experimental measurements of fibrils obtained from mice with phenylketonuria. We investigate the stability and the mechanism by which these tubular structures form and discuss potential toxicity mechanisms. © 2014 American Chemical Society.