jp505127y_si_001.pdf (4 MB)
Interactions of Lipids and Detergents with a Viral Ion Channel Protein: Molecular Dynamics Simulation Studies
journal contribution
posted on 2015-12-17, 07:04 authored by Sarah
L. Rouse, Mark S. P. SansomStructural
studies of membrane proteins have highlighted the likely
influence of membrane mimetic environments (i.e., lipid bilayers versus
detergent micelles) on the conformation and dynamics of small α-helical
membrane proteins. We have used molecular dynamics simulations to
compare the conformational dynamics of BM2 (a small α-helical
protein from the membrane of influenza B) in a model phospholipid
bilayer environment with its behavior in protein–detergent
complexes with either the zwitterionic detergent dihexanoylphosphatidylcholine
(DHPC) or the nonionic detergent dodecylmaltoside (DDM). We find that
DDM more closely resembles the lipid bilayer in terms of its interaction
with the protein, while the short-tailed DHPC molecule forms “nonphysiological”
interactions with the protein termini. We find that the intrinsic
micelle properties of each detergent are conserved upon formation
of the protein–detergent complex. This implies that simulations
of detergent micelles may be used to help select optimal conditions
for experimental studies of membrane proteins.