Protein building blocks provide an approach for designing self-assembled, spatially well-defined materials and interfaces that can be utilized in diverse applications ranging from biosensing to light-harvesting. Biofilm surface layer protein A (BslA) is a bacterial hydrophobin whose amphiphilic character underlies its ability to assemble into a monolayer at the air-water interface. BslA can be functionalized with the protein/peptide coupling pair SpyCatcher/SpyTag. The SpyTag peptide can be synthesized to the N- or C-terminus of BslA, and can couple to the SpyCatcher protein, which may also be linked to a different functional protein. Because BslA forms stable monolayers at the air-water interface, these systems may be studied using surface-specific vibrational sum frequency generation (SFG) spectroscopy. Previous research revealed a blue-shift in the C-H symmetric stretch arising from side chain methyl groups when BslA is SpyTagged at the N-terminal end, compared to that of wild-type BslA and C-terminal SpyTagged BslA. In this work, we use molecular dynamics (MD) simulations to further investigate how the orientation of side chain methyl groups within the hydrophobic and hydrophilic regions of BslA affect the observed SFG spectral shift. The results of this work indicate the viability of utilizing SFG and MD simulations as a combined approach to investigate protein-protein interactions at interfaces.<br/>

Probing protein-protein interactions via SFG spectroscopy and MD simulations

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.