With recent advances in X-ray crystallography of membrane proteins promising many new high-resolution structures, molecular dynamics simulations will become increasingly valuable for understanding membrane protein function, as they can reveal the dynamic behavior concealed in the static structures. Dramatic increases in computational power, in synergy with more efficient computational methodologies, now allow us to carry out molecular dynamics simulations of any structurally known membrane protein in its native environment, covering timescales of up to 0.1 μs. At the frontiers of membrane protein simulations are ion channels, aquaporins, passive and active transporters, and bioenergetic proteins.

Original languageEnglish (US)
Pages (from-to)423-431
Number of pages9
JournalCurrent Opinion in Structural Biology
Issue number4
StatePublished - Aug 2005

ASJC Scopus subject areas

  • Structural Biology
  • Molecular Biology


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