Free-Energy Calculations in Protein Folding by Generalized-Ensemble Algorithms

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dc.creatorSugita, Y.
dc.creatorOkamoto, Y.
dc.date2001-02-16
dc.date.accessioned2026-07-07T02:40:25Z
dc.date.available2026-07-07T02:40:25Z
dc.descriptionWe review uses of the generalized-ensemble algorithms for free-energy calculations in protein folding. Two of the well-known methods are multicanonical algorithm and replica-exchange method; the latter is also referred to as parallel tempering. We present a new generalized-ensemble algorithm that combines the merits of the two methods; it is referred to as the replica-exchange multicanonical algorithm. We also give a multidimensional extension of the replica-exchange method. Its realization as an umbrella sampling method, which we refer to as the replica-exchange umbrella sampling, is a powerful algorithm that can give free energy in wide reaction coordinate space.
dc.description29 pages, (LaTeX2e), 14 figures, Lecture Notes in Computational Science and Engineering, submitted
dc.identifierhttps://arxiv.org/abs/cond-mat/0102296
dc.identifierhttp://arxiv.org/abs/cond-mat/0102296
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/17372
dc.subjectStatistical Mechanics
dc.subjectQuantitative Biology
dc.titleFree-Energy Calculations in Protein Folding by Generalized-Ensemble Algorithms
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