Table 1. Thermodynamic Values of Pocket Water Molecules from the GIST Calculations (kcal/mol).

compound	pose	charge	ΔH	–TΔS	ΔG
C	C	neutral	–156.0	74.1	–82.4
	D		–162.0	70.3	–91.7
D	C		–155.9	79.7	–76.0
	D		–151.0	69.5	–81.5
C	C	positive	–175.0	88.6	–86.4
	D		–155.1	72.4	–82.7
D	C		–166.1	82.9	–83.2
	D		–154.9	68.2	–86.7