Simulations of ion channels--watching ions and water move.

Journal article

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.

Authors: Sansom, MS; Shrivastava, I; Ranatunga, K; Smith, G

• Publication status: Published
• Journal: Trends in biochemical sciences
• Volume: 25
• Issue: 8
• Pages: 368-374
• Publication date: 2000-08-01
• DOI: 10.1016/s0968-0004(00)01613-3
• ISSN: 0968-0004
• Language: English
• Keywords: Membrane Proteins; Gramicidin; Permeability; Structure-Activity Relationship; Static Electricity; Alamethicin; Anti-Bacterial Agents; Potassium Channels; Computer Simulation; Protein Structure, Quaternary; Diffusion; Cell Membrane; Ion Channels; Models, Molecular