<br/>2D IR vibrational probe pairs provide structural maps for uncovering conformational dynamics associated with active biomolecules, providing insights into the molecular movements leading to their functionality along equilibrium and non-equilibrium pathways. Well-positioned probe pairs can simultaneously detect the dynamics within two different regions and measure distances in places where biological function takes place. Up until this point, a systematic study of a variety of 2D IR probe pairs, including labelled amides, cyano- modes, and azido- modes have provided structural tools with many different metrics. We will discuss the expansion of these libraries to side chain ring modes, focusing on the coupling between different pairs of these vibrational reporters with each other as well as their sensitivity to frequency fluctuations resulting from the local environment changes. The ring mode is influenced by direct and indirect interactions associated with the charge distribution of the surrounding solvent molecules. The 2D IR spectra of Trp-cage, a model peptide system containing a tyrosine ring, was compared in the native fold and denatured states to demonstrate the reporter’s sensitivity.<br/>

Mapping structure and dynamics with site-specific vibrational probe pairs via 2D IR

2019 Fall National Meeting

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