The Journal of General Physiology
Avanti Polar Lipids
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Published online January 16, 2007
doi:10.1085/jgp.200609633
The Journal of General Physiology, Vol. 129, No. 2, 135-143
The Rockefeller University Press, 0022-1295 $30.00
© 2007 Noskov et al.
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ARTICLE

 Importance of Hydration and Dynamics on the Selectivity of the KcsA and NaK Channels



Sergei Yu. Noskov1,2 and Benoît Roux1

1 Institute for Molecular Pediatric Sciences, Gordon Center for Integrative Sciences, University of Chicago, Chicago, IL 60637
2 Institute for Biocomplexity and Informatics, Department of Biological Sciences, University of Calgary, Calgary, AB, Canada, T2N 1N4

Correspondence to Benoît Roux: roux{at}uchicago.edu

Fundamental concepts governing ion selectivity in narrow pores are reviewed and the microscopic factors responsible for the lack of selectivity of the NaK channel, which is structurally similar to the K+-selective KcsA channel, are elucidated on the basis of all-atom molecular dynamics free energy simulations. The results on NaK are contrasted and compared with previous studies of the KcsA channel. Analysis indicates that differences in hydration of the cation in the pore of NaK is at the origin of the lack of selectivity of NaK.

Abbreviations used in this paper: FEP/MD, free energy perturbation molecular dynamics.


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