Permutationally Invariant Networks for Enhanced Sampling (PINES): Discovery of Multimolecular and Solvent-Inclusive Collective Variables.

The typically rugged nature of molecular free-energy landscapes can frustrate efficient sampling of the thermodynamically relevant phase space due to the presence of high free-energy barriers. Enhanced sampling techniques can improve phase space exploration by accelerating sampling along particular collective variables (CVs). A number of techniques exist for the data-driven discovery of CVs parametrizing the important large-scale motions of the system.

Computationally Guided Tuning of Peptide-Conjugated Perylene Diimide Self-Assembly.

Peptide-π-conjugated materials are important for biointerfacing charge-transporting applications due to their aqueous compatibility and formation of long-range π-electron networks. Perylene diimides (PDIs), well-established charge-transporting π systems, can self-assemble in aqueous solutions when conjugated with amino acids. In this work, we leveraged computational guidance from our previous work to access two different self-assembled architectures from PDI-amino acid conjugates.