@Article{AAMM-2-4,
author = {Vaidya, Naveen, K. and Huaxiong, Huang and Takagi, Shu},
title = {Coarse Grained Molecular Dynamics Simulation of Interaction Between Hemagglutinin Fusion Peptides and Lipid Bilayer Membranes},
journal = {Advances in Applied Mathematics and Mechanics},
year = {2010},
volume = {2},
number = {4},
pages = {430--450},
abstract = {<p style="text-align: justify;">Microscopic level interaction between fusion-peptides and lipid 
bilayer membranes plays a crucial role in membrane fusion, a key 
step of viral infection. In this paper, we use coarse-grained
molecular dynamics (CGMD) simulations to study the interaction
between hemagglutinin fusion-peptides and phospholipid bilayer
membranes. With CGMD, we are able to simulate the interaction of
fusion peptides with a relatively large piece of membrane for a
sufficiently long time period, which is necessary for a detailed
understanding of the fusion process. A conformation of the peptide
with a kink at the level of phosphate group is obtained, consistent
with NMR and EPR studies. Our results show that the N-terminal
segment of the peptide inserts more deeply into the membrane bilayer
compared to the C-terminal segment, as observed in previous
experiments. Our simulations also show that the presence of fusion
peptides inside the membrane may cause bilayer thinning and lipid
molecule disorder. Finally, our results reveal that peptides tend to
aggregate, indicating cluster formation as seen in many
experiments.</p>},
issn = {2075-1354},
doi = {https://doi.org/10.4208/aamm.09-m0987},
url = {https://global-sci.com/article/73646/coarse-grained-molecular-dynamics-simulation-of-interaction-between-hemagglutinin-fusion-peptides-and-lipid-bilayer-membranes}
}