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. 2020 Jan 9;16(2):1249–1262. doi: 10.1021/acs.jctc.9b01071

Figure 2.

Figure 2

Spatial distribution function (SDF) of the same mixtures as in Figure 1B,C. (A) C36, 30.8 wt % showing the water iso-surface (blue), i.e., particle number density iso-surface of water molecules around trehalose reference atom. (B) Same as in part A but in addition also showing the trehalose iso-surface (orange). (C) C36 for 94.7 wt % and water iso-surface. (D) Same as in part C but in addition also showing the trehalose surface. (E–H) The same as in parts A–D for LME. For 30.8 wt % water surfaces (A, B, E, F) the iso-value is 3.5 nm–3, while trehalose surface iso-value is 0.78 nm–3 for C36 (B) and 0.7 nm–3 for LME (F). For 94.7 wt % water surfaces (C, D, G, H), the iso-value is 4.52 nm–3 and for trehalose (D and H) 2.70 nm–3. See Figure S3 for comparison of parts B and F with the same iso-value.