hello,
i would like to compare the affinity of some small ligand to a site on a macromolecule, between mutants.
what is the best way to do such a thing (i am using charmm in INSIGHT II)?
i would like to know is "how relatively strong" is the binding , when i compare the mutants to some
wild type macromolecule.
i thought about minimizing each mutant site+ligand , and then comparing the energies somehow , with
INSIGHT's DECIPHER or DOCKING.
does anybody have a better idea?
thanks and may the force be with you
t.
