What are the new directions in multiscale QM/MM simulations? In our new perspective we share our point of view on the future of polarizable QM/MM, with a focus on the induced dipole formulation.

With the help of efficient implementations, this method could become the future gold standard for modeling dynamics, spectroscopy, and reactivity in complex biosystems.

Link: https://pubs.rsc.org/en/content/articlelanding/2020/CP/D0CP02119A#!divAbstract