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Titolo:
WEIGHTED-ENSEMBLE SIMULATED ANNEALING - FASTER OPTIMIZATION ON HIERARCHICAL ENERGY SURFACES
Autore:
HUBER GA; MCCAMMON JA;
Indirizzi:
UNIV CALIF SAN DIEGO,DEPT CHEM & BIOCHEM LA JOLLA CA 92093 UNIV CALIF SAN DIEGO,DEPT PHARMACOL LA JOLLA CA 92093
Titolo Testata:
Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
fascicolo: 4, volume: 55, anno: 1997,
pagine: 4822 - 4825
SICI:
1063-651X(1997)55:4<4822:WSA-FO>2.0.ZU;2-9
Fonte:
ISI
Lingua:
ENG
Soggetto:
DIFFUSION EQUATION METHOD; CONFORMATIONAL SEARCH; GLOBAL OPTIMIZATION; ALGORITHM; PROTEINS; MOLECULES; PEPTIDES; DYNAMICS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Science Citation Index Expanded
Citazioni:
31
Recensione:
Indirizzi per estratti:
Citazione:
G.A. Huber e J.A. Mccammon, "WEIGHTED-ENSEMBLE SIMULATED ANNEALING - FASTER OPTIMIZATION ON HIERARCHICAL ENERGY SURFACES", Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics, 55(4), 1997, pp. 4822-4825

Abstract

A method, weighted-ensemble annealing, is proposed for finding the global minima of complicated functions, such as those found in biological problems. This method performs simulated annealing using multiple system copies; it automatically adjusts the distribution of copies and the allocation of computer resources as the cooling proceeds. This readjustment procedure is designed to take advantage of the hierarchical structure of the energy landscape of biomolecules and other systems. This method is applied to a fractal-like function with energy barriers of many sizes and a large entropy barrier. It is shown that using an optimal number of system copies results in a success late for finding the global minimum, which is an order of magnitude higher than the success rate from traditional single-copy annealing, using the same total number of function evaluations.

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Documento generato il 23/09/20 alle ore 22:11:02