Hierarchical Uncoupling-Coupling of Metastable Conformations View Full Text


Ontology type: schema:Chapter      Open Access: True


Chapter Info

DATE

2002

AUTHORS

Alexander Fischer , Christof Schütte , Peter Deuflhard , Frank Cordes

ABSTRACT

Uncoupling-coupling Monte Carlo (UCMC) combines uncoupling techniques for finite Markov chains with Markov chain Monte Carlo methodology. UCMC aims at avoiding the typical metastable or trapping behavior of Monte Carlo techniques. From the viewpoint of Monte Carlo, a slowly converging long-time Markov chain is replaced by a limited number of rapidly mixing short-time ones. Therefore, the state space of the chain has to be hierarchically decomposed into its metastable conformations. This is done by means of combining the technique of conformation analysis as recently introduced by the authors, and appropriate annealing strategies. We present a detailed examination of the uncoupling-coupling procedure which uncovers its theoretical background, and illustrates the hierarchical algorithmic approach. Furthermore, application of the UCMC algorithm to the n-pentane molecule allows us to discuss the effect of its crucial steps in a typical molecular scenario. More... »

PAGES

235-259

References to SciGraph publications

Book

TITLE

Computational Methods for Macromolecules: Challenges and Applications

ISBN

978-3-540-43756-7
978-3-642-56080-4

Author Affiliations

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/978-3-642-56080-4_10

DOI

http://dx.doi.org/10.1007/978-3-642-56080-4_10

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1024823314


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