. 2021 May 17;18(6):2322–2333. doi: 10.1021/acs.molpharmaceut.1c00135

Table 1. Summary of the Simulations Details^a.

A/W: air–water, I/W: ice–water. Color code: white, A/W interface; red, aqueous bulk, 300 K; blue, aqueous bulk, 260 K; green, I/W interface. *, Biased simulations (11–18) have an overall duration of 300 ns, 100 ns for each walker.

Table 1. Summary of the Simulations Detailsa.

Table 1. Summary of the Simulations Details^a.