. 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 6.

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

RMSD

TIP3P

TIP4PEw

PB(Bondi)

GBNSR6(Bondi)

GBNSR6(Bondi scaled)

Δ G_{pol}^{complexes}

67.3

5.62

39.38

62.14

8.92

Δ G_{pol}^{proteins}

64.8

2.49

44.00

66.82

11.99

Δ G_{pol}^{ligands}

2.2

0.83

4.08

2.26

3.98