Figure summarizes of the results of the correlation analyses between the MD-derived parameters and experimentally measured ΔF/F values. Our analysis showed a weak negative correlation between the stacking distance and ΔF/F (R 2 ~ 0.03, Pearson correlation coefficients, ρP = -0.18, with a non-significant p-value, Fig. ). The negative correlation suggests that the closer the aryl ring is to SWCNT surface, the higher the ΔF/F value, consistent with the notion that optical response is a consequence of an analyte's ability to perturb the local environment of the SWCNT. Although this trend did not rise to the level of statistical significant, a grouped analysis between the positively charged molecules from our set of 14 analytes (F + , DA + , YY + , RR + , 5 + , O + ) and the neutral analytes (F, C, Y, T, 1, RR, O), showed that the positively charged molecules bind significantly closer the SWCNT surface. This was confirmed by a pvalue of 0.02 from an unpaired t-test between the two groups. This finding is consistent with the full simulation trajectory noted in Fig. for DA+ and T. Moreover, we observed a weak positive correlation between the total percentage of time the analyte molecules are bound to the ssDNA-SWCNT conjugate during 6 μs simulation trajectories and ΔF/F values (R2 ~ 0.22, Pearson correlation coefficients, ρP = 0.47, with a non-significant p-value, Fig. ).