energy of decomposition about protein-ligand system

[sf-polaris]

Hi! The ligand can interact with protein with different interactions, such as π-π interaction，cation-π interaction, hydrogen bond and so on. And decomposition divides into internal item、van del
waals item、electrostatic item 、polar and nonpolar . I want to know how the different interactions match different energy of decomposition. For example, what is the π-π interaction divided ?

[marioernestovaldes]

I would say if you want to have a clearer idea on how these different interactions contribute to the binding, you would need to do some mutagenesis studies removing one interaction at a time... In the decomposition scheme, there is no way to rigorously calculate the energies corresponding to each of these interactions although, and this is the interesting part, they are well described by the force field terms ( http://archive.ambermd.org/202105/0094.html)

[sf-polaris]

thank you!