Can I explain the kinetics of a ligand binding to a target protein (association and dissociation rates) by looking at the protein-ligand co-structure?
Editing my question after a few comments: I have a set of ligands targeting the same protein. These ligands show different kinetics properties, i.e. different association and dissociation rates. Would it be possible to explain why they have a different kinetics if I had the x-ray structure of the different protein-ligand complexes? Would I be able to say that ligand A has a slower dissociation time compared to ligand B because it makes for example 3 H-bonds instead of 2? How accurate would this conclusion be? Would I need in any case MD simulations?