Thanos Pangiotopoulos has made foundational contributions to molecular simulation methods for predicting phase behavior and its applications to a wide range of complex systems. In this talk, I will describe multiscale strategies for predicting phase behavior in both biomolecular systems and complex solution formulations. At the core of this approach is the use of relative entropy minimization to turn reference small-scale atomistic models into accurate coarse-grained representations that enable large-scale modeling and facilitate otherwise difficult assessments of phase behavior. Further, in collaboration with Glenn Fredrickson’s group, this approach enables systematic coarsening directly to polymer field theoretic models; in turn, field theoretic simulations dramatically accelerate the predication of phase behavior as they provide direct access to free energies and chemical potentials, and become increasingly accurate for dense, high molecular weight systems.
