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"
414, 73-77 (2001).
News & Views by Chris Miller,
"See Potassium Run"
C&E News by Maureen Rouhi,
"Potassium ions on the move"
Access by Kathleen Wong,
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",
S. BERNÈCHE and B. ROUX, "A microscopic view of ion conduction through the K+ channel"
Proc. Natl. Acad. Sci. 100, 8644-8648 (2003).