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Titolo:
CONFORMATIONAL SEARCH USING A MOLECULAR DYNAMICS-MINIMIZATION PROCEDURE - APPLICATIONS TO CLUSTERS OF COULOMBIC CHARGES, LENNARD-JONES PARTICLES, AND WATERS
Autore:
LI ZQ; LAIDIG KE; DAGGETT V;
Indirizzi:
UNIV WASHINGTON,DEPT MED CHEM SEATTLE WA 98195 UNIV WASHINGTON,DEPT MED CHEM SEATTLE WA 98195
Titolo Testata:
Journal of computational chemistry
fascicolo: 1, volume: 19, anno: 1998,
pagine: 60 - 70
SICI:
0192-8651(1998)19:1<60:CSUAMD>2.0.ZU;2-J
Fonte:
ISI
Lingua:
ENG
Soggetto:
CONSTRAINED GLOBAL OPTIMIZATION; MULTIPLE-MINIMA PROBLEM; DIFFUSION EQUATION METHOD; MONTE-CARLO METHOD; POTENTIAL-ENERGY; ARGON CLUSTERS; POINT CHARGES; NONCRYSTALLINE STRUCTURE; GENETIC ALGORITHM; PROTEINS;
Keywords:
MOLECULAR-DYNAMICS MINIMIZATION; CONFORMATIONAL SEARCH; WATER CLUSTER; LENNARD-JONES CLUSTERS; COULOMBIC CLUSTERS;
Tipo documento:
Review
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
107
Recensione:
Indirizzi per estratti:
Citazione:
Z.Q. Li et al., "CONFORMATIONAL SEARCH USING A MOLECULAR DYNAMICS-MINIMIZATION PROCEDURE - APPLICATIONS TO CLUSTERS OF COULOMBIC CHARGES, LENNARD-JONES PARTICLES, AND WATERS", Journal of computational chemistry, 19(1), 1998, pp. 60-70

Abstract

A new conformational search method, molecular dynamics-minimization (MDM), is proposed, which combines a molecular dynamics sampling strategy with energy minimizations in the search for low-energy molecular structures. This new method is applied to the search for low energy configurations of clusters of coulombic charges on a unit sphere, Lennard-Jones clusters, and water clusters. The MDM method is shown to be efficient in finding the lowest energy configurations of these clusters. Acloser comparison of MDM with alternative conformational search methods on Lennard-Jones clusters shows that, although MDM is not as efficient as the Monte Carlo-minimization method in locating the global energy minima, it is more efficient than the diffusion equation method andthe method of minimization from randomly generated structures. Given the versatility of the molecular dynamics sampling strategy in comparison to Monte Carlo in treating molecular complexes or molecules in explicit solution, one anticipates that the MDM method could be profitably applied to conformational search problems where the number of degrees of freedom is much greater. (C) 1998 John Wiley & Sons, Inc.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 23/09/20 alle ore 15:45:17