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. Author manuscript; available in PMC: 2012 Oct 3.
Published in final edited form as: Mol Pharm. 2011 Aug 17;8(5):1941–1954. doi: 10.1021/mp200309x

Table 2.

Summary of Free Activation Energies and Binding Free Energies.a

Reaction ΔG‡ (kJ mol−1) ΔGrxn (kJ mol−1)
PT-AMD-AQ + A 175.06 −21.77
PT-AMD-AQ + G 111.96 −38.77
PT-TU-AQ + A 126.41 −3.64
PT-TU-AQ + G 88.68 −55.18
a

Solvation-corrected energies based on from single-point calculations of the gasphase structures performed with the self-consistent reaction field (SCRF) approach.