There are programs out there which calculate the binding affinity between a ligand and a target protein (Autodock 4, Autodock Vina, Chimera... etc). Is there any analogous program that can be used to calculate the binding affinities between two molecules?

For my purposes, I'd like to computationally determine the binding affinity between crystalline hydroxyapatite and an analogue of a bisphosphonate molecule.

  • $\begingroup$ Software recommendation is not really on topic here, but it might be on Matter Modeling. Please check their guidelines before asking there. I'm afraid this question has a high chance of being closed here. $\endgroup$ Commented Jan 5, 2022 at 23:36
  • $\begingroup$ Thank you for the heads up! I will switch forums immediately. $\endgroup$
    – Mas
    Commented Jan 5, 2022 at 23:53
  • $\begingroup$ Before you do that, I've already asked in chat there. So we'll might get a hint soon. And if it's in topic we can simply migrate it $\endgroup$ Commented Jan 5, 2022 at 23:55
  • $\begingroup$ I’m voting to close this question because it was cross posted to a different site: mattermodeling.stackexchange.com/q/8489/49 $\endgroup$ Commented Jan 6, 2022 at 0:32