Interactions of biomolecules with inorganic interfaces such as silia or titania are critical to wide range of interesting phenomena spanning biomineralization processes of diatoms to biomedical uses of implants. Determing the atomic scale interactions of such interactions using molecular simulations has often proved challenging due to the large driving forces present in the system, which often cause irreversible adsorption and lead to strong dependence on the starting state of the simulation.<br/><br/>This talk will review recent work from our group using the Parallel Bias Metadynamics framework to study structure/function relationships of peptides at interfaces. After briefly introducing the method and a recent variant that permits sampling of systems with degenerate CVs [1], I will describe highlights from our group in this area. Examples include: relaxation of a complex electrolyte at an interface prior to peptide adsorption, structural determination of adsorbed peptides with validation from solid state NMR data, and peptide aggregation in solution.<br/><br/>

Structural studies of peptide/surface interactions using a high-dimensional enhanced sampling scheme

2019 Spring National Meeting

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