TABLE II.
Number of excess ions around a −48 charged duplex DNA in 100 mM RbCl or 10 mM SrCl2 solutions, computed as 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 |