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Coordination Numbers of K+ and Na+ Ions Inside the Selectivity Filter of the KcsA Potassium Channel: Insights from First Principles Molecular Dynamics 

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Presentation on theme: "Coordination Numbers of K+ and Na+ Ions Inside the Selectivity Filter of the KcsA Potassium Channel: Insights from First Principles Molecular Dynamics "— Presentation transcript:

1 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: /j.bpj Copyright © 2010 Biophysical Society Terms and Conditions

2 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  , L47-L49DOI: ( /j.bpj ) Copyright © 2010 Biophysical Society Terms and Conditions

3 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  , L47-L49DOI: ( /j.bpj ) Copyright © 2010 Biophysical Society Terms and Conditions

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