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  • Opus Repository ZIB  (3)
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  • 1
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    Multicanonical Approach in Statistical Mechanics of Peptides (1994)
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    Publication Date: 2014-02-26
    Description: We test the performance of the multicanonical approach for biological molecules. The simulated molecules are frustrated systems with a complicated energy landscape. The resulting slowing down in simulations is alleviated by our ansatz. We perform a multicanonical simulation of nonpolar amino acids and study their $\alpha$-helix propensities. The results are shown to be in agreement with recent experimental results.
    Keywords: ddc:000
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/postscript
    Format: application/pdf
    Library Location Call Number Volume/Issue/Year Availability
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    OPUS
  • 2
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    Comparative Study of Multicanonical and Simulated Annealing Algorithms in the Protein Folding Problem. (1994)
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    Publication Date: 2014-02-26
    Description: We compare a few variants of the recently proposed multicanonical method with the well known simulated annealing for the effectiveness in search of the energy global minimum of a biomolecular system. For this we study in detail Met-enkephalin, one of the simplest peptides. We show that the new method not only outperforms simulated annealing in the search of the energy groundstate but also provides more statistical-mechanical information about the system.
    Keywords: ddc:000
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/postscript
    Format: application/pdf
    Library Location Call Number Volume/Issue/Year Availability
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    OPUS
  • 3
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    Towards Ab Initio Prediction of Protein Conformations - The Multicanonical Approach. (1994)
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    Publication Date: 2014-02-26
    Description: We demonstrate the effectiveness of the multicanonical algorithm for the tertiary structure prediction of peptides and proteins. Unlike to simulated annealing the relationship to the canonical ensemble remains exactly controlled. Hence, the new method allows not only the prediction of the lowest-energy conformation, but also the calculation of thermodynamic quantities at various temperature from one run.
    Keywords: ddc:000
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/postscript
    Format: application/pdf
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    OPUS
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