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. Author manuscript; available in PMC: 2012 Oct 27.
Published in final edited form as: J Phys Chem B. 2011 Oct 5;115(42):12208–12219. doi: 10.1021/jp205509w

Figure 5.

Figure 5

Free energy profile for the cAMP hydrolysis stage of PDE4-catalyzed hydrolysis of cAMP. The relative free energies were determined by the QM/MM-FE calculations at the B3LYP/6-31+G*:AMBER level, excluding the zero-point and thermal corrections for the QM system. Values in the parentheses are the corresponding relative free energies including the zero-point and thermal corrections for the QM subsystem. Value in the bracket is the relative free energy between ES and E'P calculated by using the QM/MM-PBSA method. Binding free energies of ES and E'P complex are estimated with QM/MM(B3LYP/6-31+G*:AMBER)-PBSA method.