Titlebook: Computational Methods for Macromolecules: Challenges and Applications; Proceedings of the 3 Tamar Schlick,Hin Hark Gan Conference proceedin

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

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Forschungen aus Staat und RechtThis article summarizes the Sigma program for molecular dynamics simulation and describes a generic web browser-based interface (“WASP”) applicable to programs with complex, hierarchical command structures. Use of the interface is illustrated with its application to the Sigma program (“Wigma”).

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Der Begriff des subjektiven RechtsA wide variety of Monte Carlo techniques are described to argue that the methodology has a large untapped potential to solve sampling problems for complex systems.

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The Sigma MD Program and a , Interface Applicable to Multi-Functional Programs with Complex, HierarcThis article summarizes the Sigma program for molecular dynamics simulation and describes a generic web browser-based interface (“WASP”) applicable to programs with complex, hierarchical command structures. Use of the interface is illustrated with its application to the Sigma program (“Wigma”).

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Computational Methods for Macromolecules: Challenges and Applications978-3-642-56080-4Series ISSN 1439-7358 Series E-ISSN 2197-7100

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1439-7358 Overview: 978-3-540-43756-7978-3-642-56080-4Series ISSN 1439-7358 Series E-ISSN 2197-7100

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https://doi.org/10.1007/978-3-211-09438-9his paper presents a brief review of the statistical mechanical identities underlying a number of techniques for computing free energy differences. Both equilibrium and nonequilibrium methods are covered.