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Titolo:
Distribution of cooperative interactions in barnase at different time windows by coarse-grained simulations
Autore:
Kurt, N; Haliloglu, T;
Indirizzi:
Bogazici Univ, Ctr Polymer Res, TR-80815 Istanbul, Bebek, Turkey Bogazici Univ Istanbul Bebek Turkey TR-80815 0815 Istanbul, Bebek, Turkey Bogazici Univ, Dept Chem Engn, TR-80815 Istanbul, Bebek, Turkey Bogazici Univ Istanbul Bebek Turkey TR-80815 0815 Istanbul, Bebek, Turkey
Titolo Testata:
POLYMER
fascicolo: 2, volume: 43, anno: 2002,
pagine: 403 - 408
SICI:
0032-3861(200201)43:2<403:DOCIIB>2.0.ZU;2-5
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-DYNAMICS SIMULATIONS; CONFORMATIONAL DYNAMICS; GLOBULAR-PROTEINS; HYDROGEN-EXCHANGE; FOLDING PATHWAY; STATE; STABILITY; INTERMEDIATE; POTENTIALS; MUTATIONS;
Keywords:
low resolution model; Monte Carlo simulations; knowledge-based potentials;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
34
Recensione:
Indirizzi per estratti:
Indirizzo: Haliloglu, T Bogazici Univ, Ctr Polymer Res, TR-80815 Istanbul, Bebek, Turkey Bogazici Univ Istanbul Bebek Turkey TR-80815 , Bebek, Turkey
Citazione:
N. Kurt e T. Haliloglu, "Distribution of cooperative interactions in barnase at different time windows by coarse-grained simulations", POLYMER, 43(2), 2002, pp. 403-408

Abstract

The backbone dynamics of barnase has been studied by a recently developed off lattice Monte Carlo (MC)/Metropolis simulation technique, where a low-resolution model (virtual-bond model) is used together with knowledge-based potentials, with the main emphasis on its cooperative motions at different time windows. The conformations generated around the native state are analysed by time-dependent auto- and cross-conformational correlation functions of the virtual bonds. There exists a correlation between the long time auto-correlated behaviour of the bond rotations and the potential stability of the respective regions. The analysis at different time windows reveals thatthere are cooperative motions between the bond rotations, which are only near neighbours and basically local motions at all time windows. However, asthe time window widens, a progressive increase in the number of correlatedpairs, which are separated far along the sequence and are not necessarily close in space, is observed. The structural distribution of these motions shows that the cooperative interactions are not bi-directional and that different residues have a different role within the network of interactions. Thus, the conditions yielding global motion coherence can be accounted for bythe existence of anisotropic cooperative long-range interactions among theunits in cooperation with the short-range interactions. (C) 2001 Elsevier Science Ltd. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 06/04/20 alle ore 08:33:24