AG Tavan - Projects

LMU München
Fakultät für Physik




(c) 2002 BMO

Computation of structure, electrostatics, and conformational dynamics of PrPC induced by binding of Cu(II)
(Protein dynamics in their native environment)

This project is funded by the Bayerische Forschungsverbund Prionen. It is part of a joint effort entitled

"Cu(II) binding of cellular prion protein: influence on structure and conformational dynamics"

in which we cooperate with the groups of

Hans Kretzschmar (Institute for Neuropathology, LMU),
Luis Moroder (MPI for Biochemistry, Bioorganic Chemistry, Martinsried),
Fritz Parak (Experimental Physics, Biophysics, TUM).

To support our experimental colleagues and to gain insights into processes at the molecular level we develop and apply methods of computer simulation. With our computational methods we

-derive PrPC peptide and protein structures from experimental data gained by our partners,
-enable insights into the conformational dynamics of such structures and
-identify soft collective degrees of freedom.

Particular attention is paid to the electrostatic properties of the prion proteins in their native environment.

For the significance and the scientific background of our joint project we refer to an article by Herms and Kretzschmar (only in German).

Previous coworkers:  Martina Stork
Thomas Hirschberger
Martin Lingenheil
Andreas Weiss
Paul Tavan

Publications:  "Linearly Scaling and Almost Hamiltonian Dielectric Continuum Molecular Dynamics Simulations through Fast Multipole Expansions"
Konstantin Lorenzen, Gerald Mathias, and Paul Tavan
J. Chem. Phys. 143, 184114 (2015).

"Highly polar environments catalyze the unfolding of PrPC helix 1"
Martin Lingenheil, Robert Denschlag, and Paul Tavan
Eur. Biophys. J. 39, 1177-1192 (2010).

"The "Hot-Solvent/Cold-Solute" Problem Revisited"
Martin Lingenheil, Robert Denschlag, Rudolf Reichold, and Paul Tavan
J. Chem. Theory Comput. 4, 1293-1306 (2008)

"Identification of Anti-prion Compounds as Efficient Inhibitors of Polyglutamine Protein Aggregation in a Zebrafish Model"
Niclas W. Schiffer, Sarah A. Broadley, Thomas Hirschberger, Paul Tavan, Hans A. Kretzschmar, Armin Giese, Christian Haass, F. Ulrich Hartl, and Bettina Schmid
J. Biol. Chem. 282, 9195-9203 (2007)

"Structural Instability of the Prion Protein upon M205S/R Mutations Revealed by Molecular Dynamics Simulations"
Thomas Hirschberger, Martina Stork, Bernhard Schropp, Konstanze F. Winklhofer, Jörg Tatzelt, and Paul Tavan
Biophys. J. 90, 3908-3918 (2006).

"MD simulations indicate a possible role of parallel β-helices in seeded aggregation of poly-Gln"
Martina Stork, Armin Giese, Hans A. Kretzschmar, and Paul Tavan
Biophys. J. 88 , 2442-2451 (2005).

"A new method to determine the structure of the metal environment in metalloproteins: investigation of the prion protein octapeptide repeat Cu2+ complex"
Matthias Mentler, Andreas Weiss, Klaus Grantner, Pablo del Pino, Dominga Deluca, Stella Fiori, Christian Renner, Wolfram Meyer Klaucke, Luis Moroder, Uwe Bertsch, Hans A. Kretzschmar, Paul Tavan, Fritz G. Parak
Eur. Biophys. J. 34, 97-112 (2005).

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Letzte Änderung: 2016-08-31 08:07