. 2014 Apr 5;118(24):6447–6455. doi: 10.1021/jp411588b

Table 1. Changes in Configurational Entropy Due to Host-Guest Binding, −TΔS_m, Computed at Various Orders m = 1, 2, and 3 of the MIST and MIE Expansions and at Full Order, −TΔS_full, by Extrapolation of NN Results to Infinite Simulation Time (See Figure 2)^a.

method	–TΔS₁	–TΔS₂	–TΔS₂^corr	–TΔS₃	–TΔS₃^corr	–TΔS_full	–TΔS_full^corr
MIE-NN	6.03	8.39	2.37	8.57	2.55
MIST-NN	6.03	7.39	1.37	7.90	1.88
k-NN						8.43	2.40

Correlation contributions at each reported order are also reported: −TΔS_m^corr = −TΔS_m + TΔS₁, and −TΔS_full = −TΔS_full + TΔS₁. All values are in kilocalories per mole.

Table 1. Changes in Configurational Entropy Due to Host-Guest Binding, −TΔSm, Computed at Various Orders m = 1, 2, and 3 of the MIST and MIE Expansions and at Full Order, −TΔSfull, by Extrapolation of NN Results to Infinite Simulation Time (See Figure 2)a.

Table 1. Changes in Configurational Entropy Due to Host-Guest Binding, −TΔS_m, Computed at Various Orders m = 1, 2, and 3 of the MIST and MIE Expansions and at Full Order, −TΔS_full, by Extrapolation of NN Results to Infinite Simulation Time (See Figure 2)^a.