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Article Dans Une Revue Biochimica et Biophysica Acta:Biomembranes Année : 2021

Ripple-like instability in the simulated gel phase of finite size phosphocholine bilayers

Vivien Walter
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Céline Ruscher
Adrien Gola
Carlos M Marques
Olivier Benzerara
Fabrice Thalmann

Résumé

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 L α and tilted gel L β states are routinely obtained, the P β ripple phase of phosphatidylcholine lipid bilayers is still unsatifactorily described. Performing simulations of lipid bilayers made of different numbers of DPPC (1,2dipalmitoylphosphatidylcholine) molecules ranging from 32 to 512, we demonstrate that the tilted gel phase L β 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 P β observed between the pre-transition 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.
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Dates et versions

hal-03442327 , version 1 (23-11-2021)

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Vivien Walter, Céline Ruscher, Adrien Gola, Carlos M Marques, Olivier Benzerara, et al.. Ripple-like instability in the simulated gel phase of finite size phosphocholine bilayers. Biochimica et Biophysica Acta:Biomembranes, 2021, 1863 (11), pp.183714. ⟨10.1016/j.bbamem.2021.183714⟩. ⟨hal-03442327⟩
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