Friday, March 4, 2016 (12:30 p.m. in Rockefeller 309)

Title: Quantifying the Interplay Between Structure and Dynamics

Speaker: James Seckler (Postdoctoral Fellow in Pediatrics, Benjamin Gaston Laboratory, Case Western Reserve University School of Medicine)

Abstract: Determining the relationship between a protein’s structure and its functional ability is one of the primary goals of Structural Biology. While X-ray crystallography has produced a wealth of information about the structure of proteins and elucidated many purely structural features of protein activity, it has proven to be unable to create a broad theory of how a protein’s structure and function are related. Much of the problem with crystallographic data are their static natures. Without information about how the protein moves, it becomes difficult, or even impossible, to discern how it will function. This presents us with a new problem since dynamics information about proteins is extremely difficult produce experimentally, or to predict in silico. Here, we present a novel method for calculating the approximate dynamics of large sets of X-ray crystallograpic data, and directly relating the structural and dynamic changes to the changes in observed protein function. This is done through employing Elastic Network Modelling to quickly calculate the local dynamics of a protein crystal structure, and then comparing the structure and dynamics of that protein state to other protein states with similar or different functions. This allows us to pinpoint meaningful structural and dynamic changes which lead to changes in protein function