Determining the orientation and conformation of an adsorbed biomolecule at an inorganic interface remains a grand challenge in studies of interest to materials science, medicine and biotechnology. For example, metallic implants are often covered with an oxide later, which offers high affinity binding – both specific and non-specific – to biomaterials.<br/><br/>Due to lack of a general approach, either computational or experimental, to study structure, thermodynamics and kinetics of the bio/nano interface, advances in the field are often left to chance discovery vs detailed mechanistic understanding. This talk will describe recent advances from our group in fundamental science and engineering of interfacial phenomena of complex peptides at inorganic interfaces using multiscale molecular dynamics simulations.<br/><br/>The talk will present computational methods for determining the structure and thermodynamics of a bound peptide, experimental validation of the accuracy of the methods, and a series of examples of increasing complexity including titania binding peptides, proteins involved in the mineralization of bone and integration of implants.

Computational investigation and design of the bio/nano interface

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.