Skip to main content
. Author manuscript; available in PMC: 2023 Jun 30.
Published in final edited form as: J Chem Theory Comput. 2021 Oct 11;17(11):7246–7259. doi: 10.1021/acs.jctc.1c00332

Table 1:

Number of deeply bound ions in polyA DNA simulations. In the order SPC/E+J/C, TIP3P+J/C, OPC+J/C, OPC+L/M HFE, the number of deeply bound ions drops down significantly, regardless of the ion type. The error is the standard error of the mean (see Methods).

Bulk salt concentration (M) 0.15 0.5
Ion type Na+ K+ Na+ K+
SPC/E+J/C 5.7 ± 0.2 7.1 ± 0.1 5.8 ± 0.1 6.8 ± 0.1
TIP3P+J/C 4.1 ± 0.1 4.7 ± 0.1 4.8 ± 0.1 4.9 ± 0.1
OPC+J/C 3.3 ± 0.1 4.7 ± 0.1 4.2 ± 0.2 4.3 ± 0.1
OPC+L/M HFE 3.0 ± 0.1 4.0 ± 0.1 3.9 ± 0.2 4.6 ± 0.1