2014-Feb-20
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JACS paper
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:cite:`fuhrmans_molecular_2012`


Abstract
========

We present molecular dynamics simulations investigating the effect of
a particular fusion peptide, the **influenza hemagglutinin fusion
peptide** and some of its mutants, on the lipid phase diagram.

We detect a systematic shift toward phases with more positive mean
curvature in the presence of the peptides, as well as an occurrence of
bicontinuous cubic phases, which indicates a stabilization of Gaussian
curvature.

To study the ability of the HA fusion peptide to modulate the lipid
phase diagram, we focus on DOPE (dioleoylphosphatidylethanolamine) and
DOPC (dioleoylphosphatidylcholine) lipids. These lipids were chosen as
they display a broad range of phases, ranging from predominantly
lamellar states for pure DOPC to inverted-hexagonal for pure DOPE, as
well as the so-called rhombohedral phase ("stalk" phase) observed for
mixed PC/PE systems at low hydration. The inverted phases and stalk
phase.

To construct the phase diagram, we performed self-assembly simulations
of systems composed of 256 lipids and four peptides, corresponding to
a mole fraction of peptides of almost 2%. The ratio of PC/PE,
hydration level, and temperature were systematically varied. At each
state point, multiple simulations were performed starting from a
randomized initial distribution of the components. Each simulation was
run for an effective time of 12 μs, which proved to be long enough for
the system to adopt a stable phase.


Calorimetry experiments:

* :cite:`blume_apparent_1983`    
* :cite:`grabitz_relaxation_2002`

Atomistic Monte-Carlo experiments:

* :cite:`wustner_atomistic_2014`


Bibliography
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.. bibliography::
   :labelprefix: A
   :filter: docname in docnames
