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Binding Energies for Receptor Ligand Systems

Thomas Patko
tpatko@gmail.com

I am just wondering if any Firefly users have feedback about successful methods used to computationally find binding energies between receptor ligands systems such that they have reasonable correlation with experimentally found values.

In my case I have already perform a DFT optimization with Firefly and am looking at the next logical stage.  I have read from a number of sources that you must account for the zero point vibrational energy for the binding energies found to have any validity when compared to experimental data.  The optimized geometry show good agreement with a number of X-Ray crystal structures reported for similar structures.

Can this be readily accomplished with Firefly?  If yes, then what is the methodology?

My system (luckily) is in an immobilized PVC matrix so it may be possible to neglect entropy and solvation contribution to the receptor ligand binding energy and still get some decent correlation (at least to a first approximation hopefully).  If the computational cost is tractable, I would also like to consider the entropy and solvation contributions and suggestions towards this end are welcomed.

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