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. Author manuscript; available in PMC: 2018 Mar 1.
Published in final edited form as: J Mol Graph Model. 2016 Dec 21;72:70–80. doi: 10.1016/j.jmgm.2016.12.011

Table 7.

Comparison of the polar part of the desolvation energy of protein-ligand complexes calculated by different implicit solvent models with the respective values calculated in explicit solvent. RMSD is the root mean square deviation between the polar components of the desolvation energy calculated using the respective implicit solvent models and explicit solvent model. R2 is Pearson correlation coefficient between the values calculated using implicit solvent models and ones calculated in explicit solvent.

Method PCM
(DISOLV)
param. set 1		 COSMO
(DISOLV)
param. set 1		 S-GB
(DISOLV)
param. set 1		 GB(GBNSR6)
param. set 1		 APBS
param. set 1
RMSD,
kcal/mol		 12.915 12.465 11.439 7.042 5.138
R2 0.886 0.886 0.909 0.956 0.963
Method PCM
(DISOLV)
param. set 2		 COSMO
(DISOLV)
param. set 2		 S-GB
(DISOLV)
param. set 2		 PCM
(MCBHSOLV)
param. set 2		 COSMO
(MOPAC)
param. set 3
RMSD,
kcal/mol		 20.240 20.477 23.163 19.697 8.251
R2 0.794 0.790 0.828 0.758 0.899