Molecular dynamics simulations of membrane channels and transporters.

  • Khalili-Araghi F
  • Gumbart J
  • Wen P
 et al. 
  • 2


    Mendeley users who have this article in their library.
  • N/A


    Citations of this article.


Membrane transport constitutes one of the most fundamental processes in all living cells with proteins as major players. Proteins as channels provide highly selective diffusive pathways gated by environmental factors, and as transporters furnish directed, energetically uphill transport consuming energy. X-ray crystallography of channels and transporters furnishes a rapidly growing number of atomic resolution structures, permitting molecular dynamics (MD) simulations to reveal the physical mechanisms underlying channel and transporter function. Ever increasing computational power today permits simulations stretching up to 1 micros, that is, to physiologically relevant time scales. Membrane protein simulations presently focus on ion channels, on aquaporins, on protein-conducting channels, as well as on various transporters. In this review we summarize recent developments in this rapidly evolving field.

Author-supplied keywords

  • ion_channels
  • md
  • methods

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document


  • Fatemeh Khalili-Araghi

  • James Gumbart

  • Po-Chao C Wen

  • Marcos Sotomayor

  • Emad Tajkhorshid

  • Klaus Schulten

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free