Phase Transition in a Heterogeneous Membrane: Atomically Detailed Picture.
2020
Membranes serve diverse
functions in biological systems. Variations
in their molecular compositions impact their physical properties and
lead to rich phase behavior such as switching from the gel to fluid
phase and/or separation to micro- and macrodomains with different
molecular compositions. We present a combined computational and experimental
study of the phase behavior of a mixed membrane of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) and 1,2-dilauroyl-sn-glycero-3-phosphocholine (DLPC) molecules. This heterogeneous
membrane changes from gel to fluid and shows separate domains as a
function of temperature. Atomically detailed simulations provide microscopic
information about these molecular assemblies. However, these systems
are challenging for computations since approaching equilibrium necessitates
exceptionally long molecular dynamics trajectories. We use the simulation
method of MDAS (Molecular Dynamics with Alchemical Steps) to generate
adequate statistics. Isotope-edited IR spectroscopy of the lipids
was used to benchmark the simulations. Together, simulations and experiments
provide insight into the structural and dynamical features of the
phase diagram.
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