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. Author manuscript; available in PMC: 2013 May 12.
Published in final edited form as: J Am Chem Soc. 2008 Oct 8;130(44):10.1021/ja801202j. doi: 10.1021/ja801202j

Table I.

Results of free energy simulations of the ODCase/BMP/water complex.

Free energies (kcal/mol)
ΔG1 12.8 ± 1.1
ΔG2 −4.3± 0.7
ΔG3a −5.4 (−5.74)a
ΔGbind −3.1 (−2.76)
a

Numbers in the parenthesis are experimental measurement of excess free energy of water molecule and corresponding binding free energy.