Free energy anion binding

Gao and coworkers used QM/MM calculations74 to map out the reaction coordinate and predict the activation free energies for OMP decarboxylation by ODCase and for the decarboxylation of the 1-methylorotate anion (lb) in water.22 Free energies of binding were then computed for structures involved in the decarboxylation using FEP methods.71... 

The design of preorganised, complementary anion binding hosts exhibiting maximum complexation free energy and selectivity must follow from an appreciation of some of the fundamental characteristics of anions. Listed below are some of the issues that are important to anion binding in particular. 

Table 21-1. Values of stabilization energy (Estab), stabilization free energy (Gslab), their relative values (AE and AG calculated with respect to the Watson-Crickpair), electron vertical detachment energy (VDE) and adiabatic electron binding energy (EBE0) for the anionic adenine-thymine and 9-methyladenine-1-methylthymine complexes calculated at the B3LYP/6-31+G level. (Table 1 of ref. [49]. Reprinted with permission. Copyright 2005 American Chemical Society.)...

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