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. 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 2.

Previous and current solvation parameters of the DPC head group

ATOM
NAME
ATOM
TYPE
OLD SOLV PARAM.
Gfree (Kcal/mol)
NEW SOLV PARAM.
Gfree (Kcal/mol)
N NTL −26.00 −26.00
C11, C15 CTL2 0.52 0.52
C12, C13, C14 CTL5 1.50 1.50
P1 PL −24.00 −19.00
O3, O4 O2L 0.00 0.00
O1, O2 OSLP 0.00 0.00