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Related Experiment Videos

Multiscale simulation of transmembrane proteins.

Gary S Ayton1, Gregory A Voth

  • 1Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, 315 S. 1400 E. Rm 2020, Salt Lake City, UT 84112-0850, USA.

Journal of Structural Biology
|December 1, 2006
PubMed
Summary
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Membrane undulations affect protein structure. Multiscale simulations reveal small but distinct changes in the influenza A virus M2 proton channel

Area of Science:

  • Biophysics
  • Computational Biology
  • Structural Biology

Background:

  • Membrane proteins function within complex lipid bilayers.
  • Environmental factors like membrane shape and stress can influence protein structure and function.
  • The influenza A virus M2 proton channel is a key target for antiviral therapies.

Purpose of the Study:

  • To investigate the impact of membrane undulations and stress fields on atomistic protein structure.
  • To analyze structural variations in the proton gating His37 residues of the M2 channel.
  • To couple atomistic and mesoscopic simulations for a comprehensive analysis.

Main Methods:

  • Multiscale simulation approach combining atomistic and mesoscopic models.
  • Simulations of a model transmembrane influenza A virus M2 proton channel.

Related Experiment Videos

  • Utilizing dimyristoylphosphatidylcholine (DMPC) lipid bilayers in explicit solvent.

    • Main Results:

    • Distinct structural variations were observed in the His37 residues of the M2 channel.
    • These variations occurred in both the open and closed states of the channel.
    • The observed changes are attributed to coupling with mesoscopic membrane motions.

    Conclusions:

    • Long wavelength membrane undulations and stress fields induce measurable changes in protein structure at the atomistic level.
    • The His37 residues of the M2 channel exhibit sensitivity to these membrane dynamics.
    • Multiscale simulations are effective for studying protein-membrane interactions.