Abstact

Atomistic molecular dynamics simulations have reached a degree of maturity that makes it possible to investigate the lipid polymorphism of model bilayers over a wide range of temperatures. However if both the fluid and tilted gel states are routinely obtained, the ripple phase of phosphatidylcholine lipid bilayers is still unsatifactorily described. Performing simulations of lipid bilayers made of different numbers of DPPC (1,2-dipalmitoylphosphatidylcholine) molecules ranging from 32 to 512, we demonstrate that the tilted gel phase expected below the pretransition cannot be obtained for large systems (equal or larger than 94 DPPC molecules) through common simulations settings or temperature treatments. Large systems are instead found in a disordered gel phase which display configurations, topography and energies reminiscent from the ripple phase observed between the pretransition and the main melting transition. We show how the state of the bilayers below the melting transition can be controlled and depends on thermal history and conditions of preparations. A mechanism for the observed topographic instability is suggested.

abstract
Order parameter and thickness in lipid membranes.

Author(s) & Affilation(s)

Vivien Walter1, Celine Ruscher2, Adrien Gola2, Carlos M Marques2, Olivier Benzerara2, Fabrice Thalmann2

  1. Department of Chemistry, King’s College London, Britannia House, 7 Trinity Street, London, UK
  2. Institut Charles Sadron, CNRS and University of Strasbourg, 23 rue du Loess, F-67034 Strasbourg, France

Cite this publication

Walter et al., Ripple-like instability in the simulated gel phase of finite size phosphocholine bilayers, BBA Biomembranes 2021

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