I'm trying to find out the binding affinity between the host-guest complex using Mopac. I have only the complexed and uncomplexed files. It would be helpful if someone could explain me with the procedure.
Bojidarka B. Ivanova
Mr. Ekambaram,
In addition accounting for the conformational changes of the free host.
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Anthuan Ferino-Pérez
Altough dG is the universal criteria for stability you can also try using the
dE = dE (complex) - {dE(host) + dE(guest)}
instead of dG , Gaussian give you this values direcctly, the behavior is similar to dG and it have been accepted in several works as a stability measure (see Gamboa 2015 for an example). However you still have to correct this values using Counterpoise
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