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We present a parameterized analytical model of alchemical molecular binding.The model describes accurately the free energy profiles of linearsingle-decoupling alchemical binding free energy calculations. The parametersof the model, which are physically motivated, are obtained by fitting modelpredictions to numerical simulations. The validity of the model has beenassessed on a set of host-guest complexes. The model faithfully reproduces boththe binding free energy profiles and the probability densities of theperturbation energy as a function of the alchemical progress parameter$\lambda$. The model offers a rationalization for the characteristic shape ofthe free energy profiles. The parameters obtained from the model arepotentially useful descriptors of the association equilibrium of molecularcomplexes.

Alchemical Response Parameters from an Analytical Model of Molecular Binding