title: Interaction of K+ ion with the solvated gramicidin A transmembrane channel.
abstract: Using Urry's gramicidin A (GA) atomic coordinates and ab into calculations, the interaction energies of a K+ ion with GA are examined. From these energies the values of the fitting parameters are obtained for 6-12-1 atom-atom pair potentials. The potential of the GA channel as experienced by the ion is analyzed in detail. An energy profile of the K+ ion in the GA channel is obtained by analyzing iso-energy maps. Using Monte Carlo simulations, the energy profiles of the K+ ion with the solvated GA channel are analyzed and the hydration structures in the presence of the K+ ion are studied.
authors.forename: K S
authors.initials: KS
authors.lastname: Kim
authors.forename: D P
authors.initials: DP
authors.lastname: Vercauteren
authors.forename: M
authors.initials: M
authors.lastname: Welti
authors.forename: S
authors.initials: S
authors.lastname: Chin
authors.forename: E
authors.initials: E
authors.lastname: Clementi
mesh_terms: D006096:Gramicidin; D007473:Ion Channels / Q000502:physiology*; D008081:Liposomes; D008433:Mathematics; D008563:Membrane Lipids / Q000502:physiology; D008954:Models, Biological; D008958:Models, Molecular; D011188:Potassium; D011487:Protein Conformation; D012997:Solvents
chemical_list: D007473:Ion Channels; D008081:Liposomes; D008563:Membrane Lipids; D012997:Solvents; D006096:Gramicidin; D011188:Potassium