. Author manuscript; available in PMC: 2008 Dec 11.

Published in final edited form as: Biochemistry. 2006 Dec 5;45(48):14466–14472. doi: 10.1021/bi0613067

Table 1.

Simulation setup for all molecular dynamics calculations.

System	State^a	Number of Cl⁻ ions	Number of Na⁺ ions	Average Box length^b (Å)	Simulation time (ns)
Wild type	s10	10	8	47.7	23
Wild type	s45	10	8	48.2	23
Mutant	s10	8	10	47.7	23
Mutant	s45	8	10	48.2	24

s10, s45 refer to salt condition [NaCl] =200 mM, 10 °C and 45°C, respectively.

the average box lengths are for the Rhombic Dodecahedron periodic system.