Review of supramolecular simulations

Pim, Ilias and Siewert-Jan published a big review in Chemical Society Reviews on how to use different types of computational chemistry in conjunction with experiments to improve your understanding of supramolecular polymers / self-assembled nanostructures. It would be a good starting point if you're looking for a way to understand what is happening inside a nanostructure on the scale of individual molecules and their collective properties. Find it here: http://pubs.rsc.org/en/content/articlelanding/2018/cs/c8cs00040a#!divAbstract