Free-Energy Calculations in Protein Folding by Generalized-Ensemble Algorithms
作者： Yuji Sugita , Yuko Okamoto
DOI: 10.1007/978-3-642-56080-4_13
关键词: Energy (signal processing) 、 Algorithm 、 Protein folding 、 Parallel tempering 、 Extension (predicate logic) 、 Computer science 、 Realization (systems) 、 Umbrella sampling 、 Space (mathematics) 、 Reaction coordinate
摘要: We review uses of the generalized-ensemble algorithms for free-energy calculations in protein folding. Two well-known methods are multicanonical algorithm and replica-exchange method; latter is also referred to as parallel tempering. present a new that combines merits two methods; it algorithm. give multidimensional extension method. Its realization an umbrella sampling method, which we refer sampling, powerful can free energy wide reaction coordinate space.
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