Molecular dynamics simulations of potassium channels

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Abstract

Despite the complexity of ion-channels, MD simulations based on realistic all-atom models have become a powerful technique for providing accurate descriptions of the structure and dynamics of these systems, complementing and reinforcing experimental work. Successful multidisciplinary collaborations, progress in the experimental determination of three-dimensional structures of membrane proteins together with new algorithms for molecular simulations and the increasing speed and availability of supercomputers, have made possible a considerable progress in this area of biophysics. This review aims at highlighting some of the work in the area of potassium channels and molecular dynamics simulations where numerous fundamental questions about the structure, folding and dynamics of these systems remain as yet unresolved challenges.
Original languageEnglish
Pages (from-to)635-671
Number of pages37
JournalCentral European Journal of Chemistry
Volume5
Issue number3
DOIs
Publication statusPublished - 1 Sep 2007

Keywords

  • membrane proteins, ion channels, potassium channels, lipids, molecular dynamics simulations, selectivity, gating, LIPID-PROTEIN INTERACTIONS, BIOLOGICAL ION CHANNELS, KCSA K+ CHANNEL, INTEGRAL MEMBRANE-PROTEINS, PROKARYOTIC MECHANOSENSITIVE CHANNELS, RANGE ELECTROSTATIC INTERACTIONS, EWALD BOUNDARY-CONDITIONS, INDIVIDUAL ALPHA-HELICES, FREE-ENERGY CALCULATIONS, NERNST-PLANCK THEORY

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