Simulation of the HIV-1 Vpu transmembrane domain as a pentameric bundle.
FEBS Lett
; 431(2): 143-8, 1998 Jul 17.
Article
em En
| MEDLINE
| ID: mdl-9708891
ABSTRACT
The transmembrane domain of oligomeric protein Vpu encoded by HIV-1 has been studied by means of a molecular dynamics simulation. A pentameric bundle of unconstrained helices (residues 6-28 of Vpu) with a water filled pore was initially assembled in a membrane mimetic octane/water system. This system was simulated, using the CHARMm19 and OPLS united atom force fields with no constraints at a temperature of 300 K and a pressure of 1 atm. For these forcefields and the initial conditions tested, the oligomeric bundle expelled most of the pore water molecules. The resulting bundle and residual waters adopt a conical structural motif with some resemblance to a potassium channel.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Simulação por Computador
/
HIV-1
/
Proteínas Virais Reguladoras e Acessórias
Idioma:
En
Revista:
FEBS Lett
Ano de publicação:
1998
Tipo de documento:
Article
País de afiliação:
Estados Unidos