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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

Table 4.

The change in configurational entropy when moving a cosolvent from the bulk to the protein binding site were calculated using the top-fifty MixMD probes ranked by free energy from all seven allosteric systems. The minimum, median and maximum –TΔSprobe in this dataset was reported for each probe at 300K. The proteins to which these values belong along with the rank of the probe according to free energy are provided in brackets. FPPS is an abbreviation for Farnesyl Pyrophosphate Synthase.

Probe Minimum –TΔSprobe (kcal/mol at 300K) Median –TΔSprobe (kcal/mol at 300K) Maximum –TΔSprobe (kcal/mol at 300K)
Acetonitrile 0.42
(Abl Kinase, rank 19)		 1.56
(Pdk1 Kinase, rank 43)		 5.18
(Glucokinase, rank 32)
Isopropanol 0.42
(FPPS, rank 3)		 1.3
(Androgen Receptor, rank 38)		 6.31
(Glucokinase, rank 31)
Pyrimidine 0.57
(FPPS, rank 4)		 2.18
(Androgen Receptor, rank 32)		 10.84
(FPPS, rank 43)