Elasticity of bilayer lipid membranes from their density correlation function
File(s)Supp_Mat_TMPH_2024_0129.pdf (9.02 MB)
Supporting information
Author(s)
Chacon, Enrique
Bresme, Fernando
Tarazona, Pedro
Type
Journal Article
Abstract
We study the density correlation function (DCF) of DPPC lipid bilayers. We compare Molecular Dynamics (MD) results with theoretical predictions obtained with a mesoscopic description, in terms of the lipid membrane elasticity. One key objective of our work is the quantification of the lipid membrane elasticity directly from the DCF, both for the membrane undulations and local membrane thickness. Our method does not require the definition of instantaneous surfaces or internal variables defining lipid orientations. Building on our previous work, here we focus on the intralayer correlations, i.e. the DCF of lipids residing on the same monolayer, by tracking only the position of the phosphorus atoms in a lipid head group. We demonstrate the relevance of the intralayer two-dimensional (2D) correlations to the total DCF. We further show that all-atom (AA) and coarse grained (CG) lipid forcefields, feature distintively different DCFs. The CG forcefield predicts results in good agreement with the mesoscopic predictions, for the entire wavevector range; the AA forcefield (CHARMM36) predict strong peristaltic fluctuations at long wavevectors q≳0.8 nm-1, which are absent in the CG lipid model (MARTINI).
Date Issued
2024-11
Date Acceptance
2024-04-05
Citation
Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, 2024, 122 (21-22)
ISSN
0026-8976
Publisher
Taylor and Francis Group
Journal / Book Title
Molecular Physics: An International Journal at the Interface Between Chemistry and Physics
Volume
122
Issue
21-22
Copyright Statement
© 2024 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.
This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use,
distribution, and reproduction in any medium, provided the original work is properly cited. The terms on which this article has been published allow the posting of the Accepted
Manuscript in a repository by the author(s) or with their consent.
This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use,
distribution, and reproduction in any medium, provided the original work is properly cited. The terms on which this article has been published allow the posting of the Accepted
Manuscript in a repository by the author(s) or with their consent.
License URL
Identifier
https://www.tandfonline.com/doi/full/10.1080/00268976.2024.2346262
Subjects
Bilayer lipid membranes
capillary waves
Chemistry
Chemistry, Physical
FORCE-FIELD
INTERFACE
MODEL
molecular dynamics
Physical Sciences
Physics
Physics, Atomic, Molecular & Chemical
Science & Technology
structure factor
TILT
X-ray surface diffraction
Publication Status
Published
Article Number
e2346262
Date Publish Online
2024-05-15