title: Permeation in ion channels: the interplay of structure and theory.
abstract: Combined with high-resolution atomic-level crystal structures of channel forming peptides, theory has become a powerful tool for illuminating factors influencing permeation. Here, advantages and limitations of the more familiar continuum and molecular modeling techniques are briefly outlined. These methods are applied to issues of permeation in two different channel families: gramicidin and K(+) channels. Using structural data, theory provides verifiable atomic-level insights into permeation dynamics, channel conductance and molecular selectivity mechanisms. Not only can theory confirm experimental inference, it can also sometimes provide structural perspectives in advance of experiment.
authors.affiliation: Department of Chemistry, MS-015, Brandeis University, PO Box 549110, Waltham, MA 02454-9110, USA.
authors.forename: Gennady V
authors.initials: GV
authors.lastname: Miloshevsky
authors.forename: Peter C
authors.initials: PC
authors.lastname: Jordan
mesh_terms: D000595:Amino Acid Sequence; D000818:Animals; D003198:Computer Simulation; D006096:Gramicidin / Q000737:chemistry / Q000378:metabolism; D006801:Humans; D015640:Ion Channel Gating / Q000502:physiology*; D007473:Ion Channels / Q000737:chemistry / Q000378:metabolism; D008958:Models, Molecular; D010539:Permeability; D011188:Potassium / Q000378:metabolism; D015221:Potassium Channels / Q000737:chemistry* / Q000378:metabolism*; D011487:Protein Conformation; D013329:Structure-Activity Relationship
chemical_list: D007473:Ion Channels; D015221:Potassium Channels; D006096:Gramicidin; D011188:Potassium