Comparative Study of Multicanonical and Simulated Annealing Algorithms in the Protein Folding Problem

Details Comparative Study of Multicanonical and Simulated Annealing Algorithms in the Protein Folding Problem Comparative Study of Multicanonical and Simulated Annealing Algorithms in the Protein Folding Problem

1994-11-08

arxiv.org/abs/chem-ph/9411005v2

Physics

Chemical Physics

to be published in Physica A, LATEX 32 pages, figures available on request

Scientific paper

10.1016/0378-4371(94)90342-5

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.

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