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. Author manuscript; available in PMC: 2019 Nov 13.
Published in final edited form as: J Chem Theory Comput. 2018 Oct 19;14(11):6035–6049. doi: 10.1021/acs.jctc.8b00418

Table 4: The mean and standard deviations of free energy corrections based on ligand external entropy:

restricting the ligand to the binding site (∆Gξ) and of imposing a confining potential on translational and rotational degrees of freedom (∆Gc). The latter is based on ∆Gc = ∆Gc,L − ∆Gc,RL and does not include importance sampling effects through ΔGRLc.

Set Gξ Gc
Bromodomains 1.98 (0.41) 5.74 (1.05)
FXR 2.20 (0.32) 7.42 (0.92)
hPNMT 2.06 (0.28) 7.43 (1.18)
Lysozyme 1.46 (0.14) 4.94 (0.48)
MAP4K4 1.98 (0.35) 7.33 (0.77)
IE 6.96 (1.38) 11.62 (1.28)