title: Ions and blockers in potassium channels: insights from free energy simulations.
abstract: Potassium ion channels enable efficient and selective permeation of K+ ions across nonpolar biological membranes. Here we review the results of recent free energy calculations related to the permeation of monovalent cations through K+ channels and to the channel inhibition by blocker compounds. In particular, the progress in computational studies of the bacterial KcsA channel is discussed.
authors.affiliation: Department of Cell and Molecular Biology, Uppsala University, BMC, Box 596, S-751 24 Uppsala, Sweden.
authors.forename: V B
authors.initials: VB
authors.lastname: Luzhkov
authors.forename: J
authors.initials: J
authors.lastname: Aqvist
mesh_terms: D002414:Cations, Monovalent / Q000378:metabolism; D003198:Computer Simulation; D019277:Entropy; D008958:Models, Molecular; D011188:Potassium / Q000378:metabolism*; D026902:Potassium Channel Blockers / Q000494:pharmacology*; D015221:Potassium Channels / Q000737:chemistry / Q000187:drug effects / Q000502:physiology*; D020836:Protein Structure, Quaternary
chemical_list: D002414:Cations, Monovalent; D026902:Potassium Channel Blockers; D015221:Potassium Channels; D011188:Potassium