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Related Experiment Videos

Structure and dynamics of model pore insertion into a membrane.

Carlos F Lopez1, Steve O Nielsen, Bernd Ensing

  • 1Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania, USA.

Biophysical Journal
|February 22, 2005
PubMed
Summary

Hydrophilic-capped tubes stabilize within lipid bilayers, facilitating water transport unlike unstable hydrophobic tubes. This research explores transmembrane channel behavior and lipid interactions for enhanced molecular modeling.

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Area of Science:

  • Computational Biophysics
  • Molecular Modeling
  • Membrane Biophysics

Background:

  • Transmembrane channels and pores are crucial for biological transport.
  • Simulating channel behavior in lipid bilayers presents significant challenges.
  • Coarse-grain models offer a computationally efficient approach to study these systems.

Purpose of the Study:

  • To investigate the stability and behavior of cylindrical transmembrane molecules within a hydrated lipid bilayer.
  • To compare the interactions of a purely hydrophobic tube versus a tube with hydrophilic caps.
  • To analyze the water transport capabilities and insertion dynamics of these modeled channels.

Main Methods:

  • Coarse-grain molecular dynamics simulations of a di-myristoyl-phosphatidyl-choline (DMPC) lipid bilayer.

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  • Construction and simulation of a hydrophobic cylindrical tube and a tube with hydrophilic caps.
  • Calculation of free-energy profiles for water permeation and analysis of lipid-tube interactions.

    • Main Results:

    • The hydrophobic tube showed instability, rotating and becoming blocked by lipid tails.
    • The capped tube demonstrated stability, anchored by lipid headgroups, and remained free of lipid obstruction.
    • The capped tube spontaneously conducted water, with a calculated free-energy profile, and exhibited distinct insertion dynamics into the bilayer.

    Conclusions:

    • Hydrophilic caps significantly enhance the stability of transmembrane tubes within lipid bilayers.
    • Capped tubes offer a promising model for studying channel-mediated water transport.
    • The findings provide insights into the self-assembly and interaction mechanisms of artificial transmembrane structures.