Automatic Identification of Metastable Conformations via Self-Organized Neural Networks View Full Text


Ontology type: schema:Chapter     


Chapter Info

DATE

2002

AUTHORS

T. Galliat , P. Deuflhard , R. Roitzsch , F. Cordes

ABSTRACT

As has been shown recently, the identification of metastable chemical conformations leads to a Perron cluster eigenvalue problem for a reversible Markov operator. Naive discretization of this operator would suffer from combinatorial explosion. As a first remedy, a pre-identification of essential degrees of freedom out of the set of torsion angles had been applied up to now. The present paper suggests a different approach based on neural networks: its idea is to discretize the Markov operator via self-organizing box maps. The thus obtained box decomposition then serves as a prerequisite for the subsequent Perron cluster analysis. Moreover, this approach also permits exploitation of additional structure within embedded simulations. As it turns out, the new method is fully automatic and efficient also in the treatment of biomolecules. This is exemplified by numerical results. More... »

PAGES

260-284

References to SciGraph publications

Book

TITLE

Computational Methods for Macromolecules: Challenges and Applications

ISBN

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

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/978-3-642-56080-4_11

DOI

http://dx.doi.org/10.1007/978-3-642-56080-4_11

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1047041225


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