. Author manuscript; available in PMC: 2017 Feb 17.

Published in final edited form as: J Phys Chem B. 2015 Jun 15;119(25):8037–8047. doi: 10.1021/acs.jpcb.5b00171

Table 3.

Charges and solvation parameters of the SDS head group

ATOM NAME	ATOM TYPE	STANDARD CHARGES	NEW CHARGES	SOLV. PARAM. G_free (Kcal/mol)
S	SL	1.33	1.33	0.00
OS1	OSL	−0.28	−0.28	−9.34
OS2, OS3, OS4	O2L	−0.65	−0.31667	−8.66
C1	CTL2	−0.28	−0.28	0.52