Structure and Dynamics of the Sidechains of the Gramicidin Channel in a DMPC Bilayer

  • T. B. Woolf
  • J. Desharnais
  • B. Roux
Part of the NATO ASI Series book series (ASIC, volume 426)


A 400 psec molecular dynamics simulation of gramicidin A (GA) in a DMPC phospholipid bilayer using all atomic detail is described. An easily generalizable method is presented for producing the starting configuration, and performing the initial equilibration and dynamics for the lipid-protein system. The simulation system is meant to represent an 8:1 DMPC:GA with 45 weight percent water sample as is studied by Solid State NMR in the laboratories of B. Cornell., T. Cross and J. Davis. In this chapter, the conformation and the dynamics of the GA sidechains is analyzed.


Indole Ring Hydrogen Bonding Pattern DPPC Bilayer Polar Headgroup DMPC Bilayer 
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Copyright information

© Springer Science+Business Media Dordrecht 1994

Authors and Affiliations

  • T. B. Woolf
    • 1
  • J. Desharnais
    • 1
  • B. Roux
    • 1
  1. 1.Groupe de Recherche en Transport Membranaire (GRTM) Département de ChimieUniversité de MontréalMontréalCanada

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