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. Author manuscript; available in PMC: 2014 Nov 5.
Published in final edited form as: Biochim Biophys Acta. 2009 Apr 21;1787(9):1140–1150. doi: 10.1016/j.bbabio.2009.04.004

Table 1.

Summary of MD results for each water exit pathway and nMg

nMg Exit-R Exit-T Exit-P
19 --- 1 (8.1ns) ---
20 1 (1.4ns) 1 (7.8ns) ---
21 1 (4.7ns) --- ---
22 1 (2.1ns) 1 (0.5ns) ---

The number in each cell shows the number of trajectories (out of four for each nMg) that has observed water exit within 10ns. The time in parenthesis indicates the time (from the beginning of the simulation) when it occurred. The blank cells with a dash indicate no escape is observed.