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Biological membranes show uneven distribution of different types of lipids in the inner and outer layers, resulting in transverse asymmetric membranes. The treatment of the erythrocyte membrane with the enzyme phospholipase confirmed the asymmetric nature of the lipid bilayer. The enzyme hydrolyzes lipids into fatty acids and hydrophilic groups. The phospholipase acts only on the outer layer of the membrane, while the inner layer remains intact. The phospholipase treatment resulted in 80%...
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Molecular Ordering in Lipid Monolayers: An Atomistic Simulation.

S Panzuela1, D P Tieleman2, L Mederos3

  • 1Departamento de Física Teórica de la Materia Condensada , Universidad Autónoma de Madrid , E-28049 Madrid , Spain.

Langmuir : the ACS Journal of Surfaces and Colloids
|September 26, 2019
PubMed
Summary
This summary is machine-generated.

Atomistic simulations reveal distinct molecular structures in coexisting liquid-condensed (LC) and liquid-expanded (LE) phases of DPPC lipid monolayers. These findings highlight anisotropic interactions and the normal dipole component

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Area of Science:

  • Computational Biophysics and Molecular Modeling
  • Soft Matter Physics and Materials Science
  • Lipid Bilayer and Membrane Biophysics

Background:

  • Lipid monolayers exhibit phase coexistence, forming distinct liquid-condensed (LC) and liquid-expanded (LE) domains.
  • Understanding molecular organization within these phases is crucial for lipid membrane behavior and function.
  • Previous studies often relied on averaged distributions, potentially masking phase-specific molecular arrangements.

Purpose of the Study:

  • To perform atomistic simulations of DPPC lipid monolayers across the two-phase region (LC and LE coexistence).
  • To investigate the molecular structure and orientation within each coexisting phase using advanced distribution functions.
  • To clarify the role of anisotropic interactions and dipole moments in phase behavior and domain formation.

Main Methods:

  • Atomistic molecular dynamics simulations utilizing the CHARMM36 lipid force field and an OPC water model.
  • Exploration of the entire two-phase region with system sizes larger than previous studies.
  • Analysis of phase-specific molecular distributions for hydrocarbon chains and PN dipoles, distinguishing between LC and LE domains.

Main Results:

  • Calculated average chain tilt angles of (39.0 ± 0.1)° in LC and (48.1 ± 0.5)° in LE phases.
  • Determined PN dipole tilt angles of (110.8 ± 0.5)° in LC and (112.5 ± 0.5)° in LE phases, differing from prior work.
  • Observed anisotropic chain distribution in LC domains, peaking along a specific direction, contrasting with uniform distribution in LE phase; absence of long-range dipole ordering in both phases.

Conclusions:

  • LC domains do not exhibit in-plane dipolar ordering; only the normal dipole component is relevant for interdomain interactions.
  • The anisotropic orientation of chain projections in LC domains suggests a directionally dependent line tension driving phase transitions.
  • Simulation results provide a more detailed molecular-level understanding of lipid monolayer phase coexistence and domain morphology.