In this talk, I will discuss our recent advances in the development of temperature-accelerated and  multi-scale approaches for studying complex condensed-phase systems, specifically, conformational preferences of oligopeptides and polymorphs of molecular crystals.   Heterogeneous multi-scale techniques we have introduced for the exploration of high-dimensional free energy surfaces will be described.  A two-part strategy will be introduced, wherein landmark features of the surface, i.e., minima and saddles, are first identified and then fed into an enhanced sampling scheme for generating free energy differences.  Results from applications to small, bound peptides and various molecular crystals, including one of the targets from the recent CCDC sixth blind structure prediction test will be presented.

Temperature-accelerated and multi-scale simulation algorithms for exploration and generation of free energy landscapes of molecular crystals and oligopeptides

251st National Meeting (2016)

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