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. 2016 Jun 3;144(21):214105. doi: 10.1063/1.4953037

TABLE II.

Number of excess ions around a −48 charged duplex DNA in 100 mM RbCl or 10 mM SrCl2 solutions, computed as N+=F˜ion0/Z+ from the new analysis scheme. Those numbers are very close to the values computed by integration over all space. For example, values computed at RISM-PSE3 for Rb+ are 36.77 (from the q = 0 limit) vs. 36.85 (from directly integrating the distribution).

DNA/100 mM RbCl DNA/10 mM SrCl2
System ASAXS MD RISM-PSE3 RISM-PSE2 RISM-KH ASAXS RISM-PSE2 RISM-KH
Ncation 37 ± 2 37.95 36.77 35.08 30.16 20 ± 2 22.24 19.14