Selection of Specific Binding Site Molecular Recognition

Selection of Specific Binding Site Molecular Recognition 

For comparison, the direct interaction energy for the dimer in which the H0O groups face each other (Fig. 8.12Z ) is about 

Comparing these particular configurations, we can estimate the relative probabilities of the two dimers (Fig. 8.12) in a vacuum, at room temperature kT 0.6 kcal/mol) as 

As expected, in a vacuum the H0I-H(/ I configuration is overwhelmingly more probable than the H(/ O-H0O configuration. 

We now take the same two configurations and insert the system in water. In order to calculate the solvent contribution we shall use the division (8.7.11) for the solute-solute interaction, i.e., 

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