Capturing Membrane Phase Separation by Dual Resolution Molecular Dynamics Simulations

Yang Liu, Alex H. de Vries, Weria Pezeshkian, Siewert J. Marrink*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

12 Citations (Scopus)
8 Downloads (Pure)

Abstract

Understanding the lateral organization in plasma membranes remains an open problem and is of great interest to many researchers. Model membranes consisting of coexisting domains are commonly used as simplified models of plasma membranes. The coarse-grained (CG) Martini force field has successfully captured spontaneous separation of ternary membranes into a liquid-disordered and a liquid-ordered domain. With all-atom (AA) models, however, phase separation is much harder to achieve due to the slow underlying dynamics. To remedy this problem, here, we apply the virtual site (VS) hybrid method on a ternary membrane composed of saturated lipids, unsaturated lipids, and cholesterol to investigate the phase separation. The VS scheme couples the two membrane leaflets at CG and AA resolution. We found that the rapid phase separation reached by the CG leaflet can accelerate and guide this process in the AA leaflet.

Original languageEnglish
JournalJournal of Chemical Theory and Computation
Volume17
Issue number9
Pages (from-to)5876-5884
Number of pages9
ISSN1549-9618
DOIs
Publication statusPublished - 14 Sep 2021
Externally publishedYes

Keywords

  • FORCE-FIELD
  • LIPID RAFTS
  • MODEL
  • MARTINI
  • CHOLESTEROL
  • ALGORITHM
  • PROTEINS
  • EQUILIBRIA
  • ACTIVATION
  • MOBILITY

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