Generalized-Ensemble Algorithms for Protein Folding Simulations

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Conventional simulations of complex systems in the canonical ensemble suffer from the quasi-ergodicity problem. A simulation in generalized ensemble overcomes this difficulty by performing a random walk in potential energy space and other parameter space. From only one simulation run, one can obtain canonical-ensemble averages of physical quantities as functions of temperature by the single-histogram and/or multiple-histogram reweighting techniques. In this article we review the generalized-ensemble algorithms. Three well-known methods, namely, multicanonical algorithm, simulated tempering, and replica-exchange method, are described first. Both Monte Carlo and molecular dynamics versions of the algorithms are given. We then present further extensions of the above three methods.
37 pages, (LaTeX2e), 5 figures

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Statistical Mechanics, Soft Condensed Matter

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http://salesiana.dossiersoluciones.com/handle/123456789/134852

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/0707.3382
 http://arxiv.org/abs/0707.3382

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arXiv