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Computer simulation of proteins: thermodynamics and structure prediction

  • Dynamics of Bio Macromolecules
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Abstract

Over the last decade, computer simulations have become an increasingly important tool to study proteins. They now regularly complement experimental investigations and often are the only instrument to probe processes in the cell. Here, we summarize some of the algorithmic advances and review recent results that exemplify the progress over the last years. Our focus is on the thermodynamics and structure prediction of proteins, with information on the kinetics and dynamics inferred only indirectly.

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Authors and Affiliations

  1. John-von-Neumann Institute for Computing, Forschungszentrum Jülich, 52425, Jülich, Germany

    J. H. Meinke, S. Mohanty, W. Nadler & O. Zimmermann

  2. Department of Physics, Michigan Technological University, Houghton, MI, 49931, U.S.A.

    U. H.E. Hansmann

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  1. J. H. Meinke
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  2. S. Mohanty
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  3. W. Nadler
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  4. O. Zimmermann
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  5. U. H.E. Hansmann
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Correspondence to U. H.E. Hansmann.

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Meinke, J., Mohanty, S., Nadler, W. et al. Computer simulation of proteins: thermodynamics and structure prediction. Eur. Phys. J. D 51, 33–40 (2009). https://doi.org/10.1140/epjd/e2008-00086-2

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