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Titolo:
A parallel tabu search for conformational energy optimization of oligopeptides
Autore:
Morales, LB; Garduno-Juarez, R; Aguilar-Alvarado, JM; Riveros-Castro, FJ;
Indirizzi:
UNAM, CCF, Cuernavaca 62250, Morelos, Mexico UNAM Cuernavaca Morelos Mexico 62250 F, Cuernavaca 62250, Morelos, Mexico Natl Autonomous Univ Mexico, IIMAS, Mexico City 04510, DF, Mexico Natl Autonomous Univ Mexico Mexico City DF Mexico 04510 04510, DF, Mexico Natl Autonomous Univ Mexico, FC, Mexico City 04510, DF, Mexico Natl Autonomous Univ Mexico Mexico City DF Mexico 04510 04510, DF, Mexico
Titolo Testata:
JOURNAL OF COMPUTATIONAL CHEMISTRY
fascicolo: 2, volume: 21, anno: 2000,
pagine: 147 - 156
SICI:
0192-8651(20000130)21:2<147:APTSFC>2.0.ZU;2-B
Fonte:
ISI
Lingua:
ENG
Soggetto:
MULTIPLE-MINIMA PROBLEM; GLOBAL OPTIMIZATION; MOLECULAR-DYNAMICS; FORCE-FIELD; GEOMETRICAL PARAMETERS; NONBONDED INTERACTIONS; PEPTIDE CONFORMATION; PROTEIN; POLYPEPTIDES; ALGORITHM;
Keywords:
protein structure prediction; heuristic algorithms; protein folding; conformational space search; tabu search;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
43
Recensione:
Indirizzi per estratti:
Indirizzo: Garduno-Juarez, R UNAM, CCF, Apdo Postal 48-3, Cuernavaca 62250, Morelos, Mexico UNAM Apdo Postal 48-3 Cuernavaca Morelos Mexico 62250 co
Citazione:
L.B. Morales et al., "A parallel tabu search for conformational energy optimization of oligopeptides", J COMPUT CH, 21(2), 2000, pp. 147-156

Abstract

We have developed and implemented a tabu search heuristic (TS) to determine the best energy minimum for oligopeptides. Our test molecule was Met-enkephalin, a pentapetide that over the years has been used as a validation model for many global optimizers. The test potential energy function was ECEPP/3. Our tabu search implementation is based on assigning integer values to the variables to be optimized, and in facilitating the diversification and intensification of the search. The final output from the TS is treated witha local optimizer, and our best result competes both in quality and CPU time with those reported in the literature. The results indicate that TS is an efficient algorithm for conformational searches. We present a parallel TSversion along with experimental results that show that this algorithm allows significant increases in speed. (C) 2000 John Wiley & Sons, Inc.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 21/09/20 alle ore 12:05:10