. Author manuscript; available in PMC: 2014 Apr 9.

Published in final edited form as: J Chem Theory Comput. 2013 Mar 11;9(4):1885–1895. doi: 10.1021/ct300978b

Table 1.

Number of windows required to calculate a PMF describing the process of ion permeation in the selectivity filer of the KcsA K⁺ channel.

	2D PMF $W [CoM (K_{z}^{1}, K_{z}^{2}), K_{z}^{3}]$	3D PMF $W [K_{z}^{1}, K_{z}^{2}, K_{z}^{3}]$
Full configuration space	154	1859
Essential configuration space, as delimited by the self-learning procedure	63	385