title: Structure and dynamics of one-dimensional ionic solutions in biological transmembrane channels.
abstract: The structure and dynamics of solvated alkali metal cations in transmembrane channels are treated using the molecular dynamics simulation technique. The simulations are based on a modified Fischer-Brickmann model (Fischer, W., and J. Brickmann, 1983, Biophys. Chem., 18:323-337) for gramicidin A-type channels. The trajectories of all particles in the channel as well as two-dimensional pair correlation functions are analyzed. It is found from the analysis of the stationary simulation state that one-dimensional solvation complexes are formed and that the number of water molecules in the channel varies for different alkali metal cations.
mesh_terms: D007473:Ion Channels / Q000502:physiology*; D008433:Mathematics; D008565:Membrane Proteins / Q000502:physiology; D008954:Models, Biological; D008958:Models, Molecular; D011487:Protein Conformation
chemical_list: D007473:Ion Channels; D008565:Membrane Proteins