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Ion channels mediate electrical excitability in neurons and muscle. Three-dimensional structures for model peptide channels and for a potassium (K+) channel have been combined with computer simulations to permit rigorous exploration of structure-function relations of channels. Water molecules and ions within transbilayer pores tend to diffuse more slowly than in bulk solutions. In the narrow selectivity filter of the bacterial K+ channel (i.e. the region of the channel that discriminates between different species of ions) a column of water molecules and K+ ions moves in a concerted fashion. By combining atomistic simulations (in which all atoms of the channel molecule, water and ions are treated explicitly) with continuum methods (in which the description of the channel system is considerably simplified) it is possible to simulate some of the physiological properties of channels.


Journal article


Trends Biochem Sci

Publication Date





368 - 374


Alamethicin, Anti-Bacterial Agents, Cell Membrane, Computer Simulation, Diffusion, Gramicidin, Ion Channels, Membrane Proteins, Models, Molecular, Permeability, Potassium Channels, Protein Structure, Quaternary, Static Electricity, Structure-Activity Relationship