Computational Tools for Studying Peptide Based Templating of Novel Materials (Invited Talk)

Peptide-based templating of bio/nanomaterials offers a low-energy and potentially low cost synthesis route to materials with exquisite morphology and properties (e.g., mimicry of the biosilica of diatoms). This talk will discuss recent applications of new simulation methods based on the metadynamics family of enhanced sampling methods to the study of interactions of peptides with hard interfaces as well as the guided self-assembly of peptides in solution. Specific applications include the controlled synthesis of various amorphous biosilica morphologies with amphiphilic peptides, investigation of pH-induced changes in the adsorption properties of small peptides on silica, and new computational methods to calculate study peptide unbinding kinetics and adsorption thermodynamics.