Browsing by Author "Hadden-Perilla, Jodi A."
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Item Dynamic regulation of Zn(II) sequestration by calgranulin C(Protein Science, 2022-08-13) Wang, Qian; Kuci, Deniz; Bhattacharya, Shibani; Hadden-Perilla, Jodi A.; Gupta, RupalCalgranulin C performs antimicrobial activity in the human immune response by sequestering Zn(II). This biological function is afforded with the aid of two structurally distinct Ca(II)-binding EF hand motifs, wherein one of which bears an unusual amino acid sequence. Here, we utilize solution state NMR relaxation measurements to investigate the mechanism of Ca(II)-modulated enhancement of Zn(II) sequestration by calgranulin C. Using C13/N15 CPMG dispersion experiments we have measured pH-dependent major and minor state populations exchanging on micro-to-millisecond timescale. This conformational exchange takes place exclusively in the Ca(II)-bound state and can be mapped to residues located in the EF-I loop and the linker between the tandem EF hands. Molecular dynamics (MD) simulations spanning nano-to-microsecond timescale offer insights into the role of pH-dependent electrostatic interactions in EF-hand dynamics. Our results suggest a pH-regulated dynamic equilibrium of conformations that explore a range of “closed” and partially “open” sidechain configurations within the Zn(II) binding site. We propose a novel mechanism by which Ca(II) binding to a non-canonical EF loop regulates its flexibility and tunes the antimicrobial activity of calgranulin C.Item Proceedings of the 2022 DARWIN Computing Symposium(Data Science Institute of the University of Delaware, 2022-03-24) Hadden-Perilla, Jodi A.; Perilla, Juan R.; Bagozzi, Benjamin E.; Eigenmann, Rudolf; Jayaraman, Arthi; Totten, William; Wu, Cathy H.The DARWIN Computing Symposium 2022—sponsored by the Data Science Institute of the University of Delaware—was held on March 24, 2022. It represented the third event in a series of Symposia motivated by a National Science Foundation (NSF) MRI Award, also known as the Delaware Advanced Research Workforce and Innovation Network (DARWIN). As part of an NSF Major Research Instrumentation award (OAC-1919839), DARWIN has the goal of catalyzing "research and education at the University of Delaware (UD) and partners by acquiring a big data and high-performance computing system and making this instrument available to the community." This third DARWIN Computing Symposium presented a wide variety of research enabled by the DARWIN machine to the Delaware community. Alongside this, it showcased additional computational and dataenabled research, provided details on accessing DARWIN for University of Delaware (UD) and partner institutions, and facilitated opportunities for forming collaborations among future users at UD and regional partners. In addition to the NSF and the Data Science Institute, the 2022 DARWIN Computing Symposium was sponsored by DELL and Nemours Children's Health. Drs. Jodi Haden-Perilla and Juan Perilla, both of the University of Delaware, served as co-chairs of the 2022 DARWIN Computing Symposium.