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. 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 5:

Number of DNA-associated sodium ions, in simulations of the mixed sequence DNA obtained using different solvent models. Standard errors of the mean are indicated. Agreement with experiment58 improves in the order: SPC/E+J/C, TIP3P+J/C, OPC+J/C, OPC+L/M HFE. Deviation from experiment is the largest for SPC/E+J/C. The experimental numbers were scaled to account for the 1 b.p. difference in length between the DNA fragment used in the experiment and that used in our simulation, see Methods.

Bulk salt concentration (M) 0.15 0.5
SPC/E+J/C 42.1 ± 0.5 38.1 ± 0.5
TIP3P+J/C 37.5 ± 0.5 32.6 ± 0.5
OPC+J/C 37.7 ± 0.5 33.0 ± 0.5
OPC+L/M HFE 38.4 ± 0.5 34.0 ± 0.5
Experiment 37 ± 2 35 ± 3