Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
A 500-ps molecular dynamics simulation trajectory of cardiotoxin II from Taiwan cobra venom in solution: Correlation with NMR and x-ray crystallography data
Autore:
Sun, YC; Yang, SF; Hwang, IL; Wu, TH;
Indirizzi:
Natl Taiwan Normal Univ, Dept Chem, Taipei 11718, Taiwan Natl Taiwan Normal Univ Taipei Taiwan 11718 t Chem, Taipei 11718, Taiwan
Titolo Testata:
JOURNAL OF COMPUTATIONAL CHEMISTRY
fascicolo: 5, volume: 20, anno: 1999,
pagine: 546 - 562
SICI:
0192-8651(19990415)20:5<546:A5MDST>2.0.ZU;2-7
Fonte:
ISI
Lingua:
ENG
Soggetto:
NAJA-NAJA-ATRA; NUCLEAR-MAGNETIC-RESONANCE; BETA-SHEET PROTEIN; PARTICLE MESH EWALD; MAIN-CHAIN DYNAMICS; MODEL-FREE APPROACH; BACKBONE DYNAMICS; RELAXATION MEASUREMENTS; NATURAL-ABUNDANCE; AMINO-ACID;
Keywords:
protein simulation; cardiotoxin; backbone dynamics; order parameters; B-factors;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
94
Recensione:
Indirizzi per estratti:
Indirizzo: Sun, YC Natlwaniwan Normal Univ, Dept Chem, 88 Tingchow Rd Sec 4, Taipei 11718, Tai Natl Taiwan Normal Univ 88 Tingchow Rd Sec 4 Taipei Taiwan 11718
Citazione:
Y.C. Sun et al., "A 500-ps molecular dynamics simulation trajectory of cardiotoxin II from Taiwan cobra venom in solution: Correlation with NMR and x-ray crystallography data", J COMPUT CH, 20(5), 1999, pp. 546-562

Abstract

Molecular dynamics simulation of a small, basic, all beta-sheet cardiotoxin, CTX II, from Taiwan cobra venom, with proper treatment of long-range electrostatic interactions, was carried out to examine the backbone mobility of CTX II in solution and aid in interpretation of order parameters of C-alpha-H bonds obtained from NMR experiments based on the Lipari-Szabo theory. The calculated order parameters of C-alpha-H bonds and B-factors of CTX II in solution were compared with NMR-derived backbone order parameters and the crystal structure data, respectively. An overall qualitative agreement was obtained and, quantitatively, the calculated values and experimental results of many residues were also in good agreement. The discrepancies betweenthe results computed herein and the experimental values, physical bases, and plausible biological functions are discussed. (C) 1999 John Wiley & Sons, Inc.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 02/04/20 alle ore 08:09:38