Poster abstracts
Poster number 43 submitted by Bryan Perez Soto
Assessment of covalent labeling experiments via computational methods
Bryan Perez Soto (Molecular, Cellular, and Developmental Biology Graduate Program)
Abstract:
Understanding the higher order structure (HOS) of proteins has been fundamental for studying many molecular mechanisms and diseases since structure affects function. Covalent labeling (CL) of proteins is a method to gain structural insights of proteins that are not amenable to other methods or where the scientific question involved does not require granular detail. Here, solvent accessible residues are chemically modified with specific or non-specific labels. These proteins are then analyzed via Mass Spectrometry where shifts in mass/charge ratio corresponding with the chemical label are seen when compared to unlabeled samples. The rationale is that labeled residues are solvent exposed while unlabeled residues are found in the hydrophobic (non-surface/unexposed) patches. It is not known how the covalent labels affect the HOS of proteins, which could generate wrong assumptions of protein structure. We perform Molecular Dynamics simulations of CL experiments to investigate how covalent labeling environments affect the structure and dynamics of proteins.
Keywords: Mass Spectrometry, Protein structure, Molecular Dynamics