Ion Conduction Calculations

The detailed free energy surface governing the microsopic process of ion conduction through the selectivity filter of the potassium channel has been calculated using umbrella sampling molecular dynamics simulations. The calculations revealed that the ion conduction process is essentially barrierless, and that ion-ion repulsion acts only at a relatively short distance.

S. BERNÈCHE and B. ROUX, "Energetics of Ion Conduction through the K+ Channel" Nature 414, 73-77 (2001). [ PubMed ]

News & Views by Chris Miller, "See Potassium Run"

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2003 Success Stories at NCSA by J. William Bell, "Fortifying a Nobel"

See also "First study to show that ionic conductance of a selective ion channel can be calculated accurately from first principles", Faculty 1000

S. BERNÈCHE and B. ROUX, "A microscopic view of ion conduction through the K+ channel" Proc. Natl. Acad. Sci. 100, 8644-8648 (2003). [ PubMed ]

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