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. Author manuscript; available in PMC: 2009 May 6.
Published in final edited form as: J Am Chem Soc. 2008 Jun 28;130(29):9492–9499. doi: 10.1021/ja8019214

Table 3.

FEP-DW Results for Replacements of Chlorine by Hydrogen

graphic file with name nihms88205t2.jpg
Cl → H ΔGbound (kcal/mol) ΔΔGun (kcal/mol) ΔΔGba (kcal/mol) σb
C2 2.51 0.95 1.57 0.11
C3 1.42 −1.38 2.81 0.10
C4 6.88 2.38 4.50 0.08
C5 1.15 −1.23 2.38 0.13
C6 −8.77 −2.60 −6.17 0.13
a

Computed change in free energy of binding from FEP-DW calculations.

b

Statistical uncertainties computed from eq 1.