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. 2011 Mar 2;100(5):1316–1324. doi: 10.1016/j.bpj.2011.01.058

Table 3.

Calculated solvation free energies of the dyes

Ligand Electrostatics ΔGsolv (kcal/mol)VDE Total∗
ThT+ + C1−† −84.6 6.3 −78.3 ± 0.3
PIB −9.6 0.2 −9.3 ± 0.2
∗

Errors were calculated by using three blocks of trajectories (3–4 ns, 4–5 ns, and 5–6 ns).

†

From Wu et al. (31).