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Comparative study of multicanonical and simulated annealing algorithms in the protein folding problem

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  • Hansmann, Ulrich H.E.
  • Okamoto, Yuko

Abstract

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.

Suggested Citation

  • Hansmann, Ulrich H.E. & Okamoto, Yuko, 1994. "Comparative study of multicanonical and simulated annealing algorithms in the protein folding problem," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 212(3), pages 415-437.
    • Handle: RePEc:eee:phsmap:v:212:y:1994:i:3:p:415-437
    DOI: 10.1016/0378-4371(94)90342-5
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    4. Neuhaus, Walther, 1991. "Foundations of Casualty Actuarial Science: Published by Casualty Actuarial Society, One Penn Plaza, 250 West 34th Street, New York, NY 10119. 584 pages. $65. — (overseas $97.50)," ASTIN Bulletin, Cambridge University Press, vol. 21(2), pages 279-284, November.
    5. Masahiro Kawai, 1992. "Optimal and Sustainable Exchange Rate Regimes: A Simple Game-Theoretic Approach," IMF Working Papers 1992/100, International Monetary Fund.
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    Cited by:

    1. Menin, Olavo H. & Bauch, Chris T., 2018. "Solving the patient zero inverse problem by using generalized simulated annealing," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 490(C), pages 1513-1521.

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