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Accueil > Publications > Recherche par années > Années 1990 > 1999

Duneau, JP ; Crouzy, S ; Chapron, Y ; Genest, M

Dynamics of the transmembrane domain of the ErbB-2 receptor

Theoretical Chemistry Accounts 101 (1-3) 87-91

par Administrateur - publié le

Abstract :

The structure and dynamics of the ErbB-2 transmembrane domain have been examined using molecular dynamics techniques both in Vacuum and within an explicit hydrated L-alpha-dilauroyl-phosphatidyl-ethanolamine environment. In-vacuum simulations show that a highly cooperative structural transition occurs frequently within the alpha-helical transmembrane domain which converts to local pi-helices. We show that the alpha-helix alteration does not depend upon the force field or initial side-chain conformations but is intimately related to the sequence. The membrane-like environment does not prevent the structural transition in the helix but slows down the peptide dynamics indicating that the appearance of a pi-bulge is not an artifact of the Vacuum approximation. The consequences of pi-helix formation could be very huge for the ErbB-2 receptor which is involved in numerous human cancers and also for other membrane proteins wherein similar local structures are also observed experimentally.