Calculating residue-by-residue binding energies
I want to calculate the binding energy of a protein on a surface of glass. I
have a model glass surface constructed, and the protein-glass binding energy
is pretty straightforward to calculate. However, I want to calculate
(estimate) the binding energy of the protein to glass on a residue-by-residue
basis. In other words, I want to identify energetically which residues are
functionally most important for the binding affinity of the protein to the
Any suggestions are much appreciated. From recent conversations, I gather that
interest in this question is widespread. So I will post a summary of responses
if I receive several hits.
thanks much ...
Dept. of Chemistry
Univ. of Missouri-St. Louis