(683a) Determination of Orientation and Conformation of Lysozyme at the Air-Water Interface Using an Integrated MD/SFG Approach
In this talk we describe our approach to uncovering this interfacial structure by combining molecular dynamics simulation, vibrational sum frequency generation (SFG) spectroscopy, and spectral calculations to determine the conformation and orientation of lysozyme at the AWI. Computationally, two force fields are used to simulate lysozyme. With this approach we determine agreement in a single interfacial pose at high atomistic resolution. We validate the proposed structure of lysozyme by comparing signals of experimentally derived structures, to the spectra calculated from simulation, showing strong agreement by the pose predicted by MD. Lastly, we provide additional atomistic insight, discussing how pH may lead to an orientation change from head on to side-on at the interface, explaining previous discrepancies in the literature with regards to the thickness of the experimentally derived monolayers. This work provides a template for future studies of proteins at interfaces to make maximum use of integrated computational and experimental approaches.
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