T4 lysozyme L99A model system
AMBER parm 96 for protein + GAFF with AM1-BCC charges for ligand
Explicit solvent data from Mobley/Graves et al. JMB 371:1118, 2007. http://dx.doi.org/10.1016/j.jmb.2007.06.002
Hydration free energy data from Mobley et al. JPC B 112:938, 2008. http://dx.doi.org/10.1021/jp0764384

                        hydration         binding  
moleucule               exp  calc   exp  YANK  explicit

2-fluorobenzaldehyde     ** -7.52   ***  -5.6    -3.1
phenol                -6.61 -6.05   ***  -5.0    -1.1
ethylbenzene          -0.79 -0.52  -5.76 -8.6    -5.8
toluene               -0.89 -0.91  -5.52 -8.7    -4.1
p-xylene              -0.80 -0.31  -4.67 -7.7    -3.6
12-dichlorobenzene    -1.36 -0.66  -6.37 -8.5    -5.7

All quantities in kcal/mol; computed numbers truncated to statistically uncertain digit.
** - data not available
*** - binding weaker (more positive) than -2.74 kcal/mol