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. Author manuscript; available in PMC: 2020 May 28.
Published in final edited form as: J Chem Inf Model. 2019 May 2;59(5):2035–2045. doi: 10.1021/acs.jcim.8b00925

Figure 8.

Figure 8

Normalized HA occupancies of isopropanol are presented for the maximum, median, and minimum entropies reported in Table 4. The CoM that defines the binding site of the isopropanol probe is shown as a blue sphere for reference. The density of all the atoms in A, B, and C are contoured at 0.005. The density of oxygen atoms is colored red, the density of the central carbon is colored cyan, and the two terminal carbons are colored blue and brown. A) The maximum –TΔSprobe example is the most constrained probe in our dataset. Consequently, all atoms of the isopropanol probe can be clearly seen in this case. B) The –TΔSprobe in this case is at the median of all processed sites, there is some structure in the probe molecule. Notably, the hydroxyl oxygen is sampling two hydrogen-bonding interactions. C) For the case of minimum –TΔSprobe, the molecule at this location is freely rotating, and is close to the entropy of the bulk. As a result, the density is smeared out and can only be seen partly.