. Author manuscript; available in PMC: 2017 Jan 6.

Published in final edited form as: J Chem Theory Comput. 2015 Aug 21;11(9):4450–4459. doi: 10.1021/acs.jctc.5b00483

Table 3.

Deviation of (ΔG_pol) values (kcal/mol) from those computed with TIP3P explicit solvent model. Atomic radii sets used in implicit solvent estimates are given in parenthesis.

RMSD

TIP4PEw

OPC

PB(Bondi)

GBNSR6(Bondi)

GBNSR6(Bondi scaled)

Δ G_{pol}^{complexes}

63.9

67.3

30.2

10.8

65.8

Δ G_{pol}^{proteins}

65.6

64.8

24.3

10.5

59.8

Δ G_{pol}^{ligands}

2.9

2.2

5.9

2.8

5.6