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A Highly Charged Topic: Intrinsically Disordered Proteins And Protein Pka Values, Carter J. Wilson
A Highly Charged Topic: Intrinsically Disordered Proteins And Protein Pka Values, Carter J. Wilson
Electronic Thesis and Dissertation Repository
Intrinsically disordered proteins (IDPs) are known not only for their roles in disease but also for their conformational flexibility, which makes them elusive for experimentation. We consider the role played by theory and simulation in resolving important questions pertaining to IDP structure and dynamics, as well as the nature of the charged residues (e.g., glutamate, lysine, etc.) that enrich them. Specifically, we investigated how the deep learning trained AlphaFold2 (AF2) predictor estimates disorder content, revealing both strong performance in relation to conventional approaches and an important relationship between the AF2 confidence metric and IDP dynamics. We also assessed how modern …