Dear Abu Bin Imran, in fact, the computational study of the intermolecular interactions does not differ much from calculations of the small molecule ligand-protein interactions. Just there are some difficulties with calculations of your synthetic or (even natural) polymer's parameters because of some big data from them. You should take the smallest repeating unit of the macromolecule as much as possible and see what is the relationship between its interaction and structures with more repeating units (di-, tri-, and so on). You may use any of the following online and offline software for your inquiry: Autodock Tools, LigPrep, MOE, MAPS platform, DISI, Pipeline pilot, Hyperchem, etc.

Dear Abu Bin Imran, in fact, the computational study of the intermolecular interactions does not differ much from calculations of the small molecule ligand-protein interactions. Just there are some difficulties with calculations of your synthetic or (even natural) polymer's parameters because of some big data from them. You should take the smallest repeating unit of the macromolecule as much as possible and see what is the relationship between its interaction and structures with more repeating units (di-, tri-, and so on). You may use any of the following online and offline software for your inquiry: Autodock Tools, LigPrep, MOE, MAPS platform, DISI, Pipeline pilot, Hyperchem, etc.

Thank you so much Dr. Nodirali S. Normakhamatov for your nice explanation. It would be very much helpful.

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