Coordination Numbers of K+ and Na+ Ions Inside the Selectivity Filter of the KcsA Potassium Channel: Insights from First Principles Molecular Dynamics  Denis Bucher, Leonardo Guidoni, Paolo Carloni, Ursula Rothlisberger  Biophysical Journal  Volume 98, Issue 10, Pages L47-L49 (May 2010) DOI: 10.1016/j.bpj.2010.01.064 Copyright © 2010 Biophysical Society Terms and Conditions

Figure 1 Simulation system. (a) Cartoon representation of two of the four KcsA units that form the channel. (b) S2 binding site of the selectivity filter. A typical coordination geometry for Na+ in the selectivity filter is shown. Biophysical Journal 2010 98, L47-L49DOI: (10.1016/j.bpj.2010.01.064) Copyright © 2010 Biophysical Society Terms and Conditions

Figure 2 Radial distribution functions and coordination numbers in AMBER, and BLYP/MM simulations. (A) Radial distribution function for K+, and for Na+ (B), and running coordination number n(r) for K+ (C), and for Na+ (D). Biophysical Journal 2010 98, L47-L49DOI: (10.1016/j.bpj.2010.01.064) Copyright © 2010 Biophysical Society Terms and Conditions