Abstract:
:Knowledge about the influenza fusion peptide (FP) membrane insertion mode is crucial for understanding its fusogenic mechanism. NMR and electron paramagnetic resonance experiments showed that in micelles, the FP inserted as a fixed-angle inverted V. In membranes, however, it was shown to insert as a straight α-helix (by molecular-dynamics simulations) and to adopt multiple kinked conformations (by solid-state NMR). In this work we performed explicit-solvent molecular-dynamics simulations of the influenza FP, and its F9A and W14A mutants, in POPC membranes. The Hα1 chemical shifts predicted from the molecular-dynamics structures are in excellent agreement with the experimental values obtained for the three peptides. The peptide orientation and conformations observed from the simulations lead to a flexible flat-V model in which the peptide lies almost flat on the membrane surface and alternates between kinked and straight-helix conformations.
journal_name
Biophys Jjournal_title
Biophysical journalauthors
Légaré S,Lagüe Pdoi
10.1016/j.bpj.2012.04.003subject
Has Abstractpub_date
2012-05-16 00:00:00pages
2270-8issue
10eissn
0006-3495issn
1542-0086pii
S0006-3495(12)00415-8journal_volume
102pub_type
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