Computational Chemistry and Bioinformatics Research Core

University Of Mississippi, University MS

Investigators

Linked publications, trials & patents

Abstract

Core Summary The Glycoscience Center of Research Excellence (GlyCORE) Core 3, Computational Chemistry and Bioinformatics Research Core (CCBRC) at the University of Mississippi (UM), will perform advanced and state- of-the-art computations across a range of topics to support glycoscience research, with the ultimate objective to establish a self-sustaining Computational Research Core to advance glycoscience research in the Mid-South region. Glycoscience research frequently involves bioinformatics analysis and computational studies of complex glycans (including glycosaminoglycans) and exploration of their roles in various biological functions. Due to the structural diversity of complex glycans and varying sulfation patterns in glycosaminoglycans, identifying a likely structure and conformation of glycans experimentally is inherently challenging. Therefore, bioinformatics and computational chemistry approaches to address such challenges are essential in glycoscience. Glycobioinformatics tools and databases can be used to interpret LC/MS and MS/MS data and characterize glycan structures. Atomistic simulations can be used to model glycan ligands and N-/O-glycans attached to proteins, to assist assignment of sulfation patterns of glycosaminoglycans whose sulfation patterns have yet to be ascertained, and to provide in-depth insights into protein–glycan recognition mechanisms. Such efforts can enable the efficient design of biological experiments and the effective use of GlyCORE resources to speed up scientific discovery. The topmost priority for Phase II is to keep supporting the RPLs (Research Project Leaders) through collaboration and generating preliminary data to strengthen their external grant applications, aiding in career advancement for RPLs and their research teams. In addition to this, Phase II will focus on developing new computational and bioinformatics methods for glycoscience research, especially those required to support the current projects and to help CCBRC to thrive in the long run. CCBRC will continue focusing on making its capabilities known to other researchers in the Mid-South region, through meetings, glycoscience-oriented training, a dedicated webpage, and other outreach methods established by GlyCORE. The proposed work of CCBRC in Phase II will be to: support RPLs, PPLs (Pilot Project Leaders), and other glycoscience researchers in identifying computational approaches to assist them in their projects; provide training in computational methods for glycoscience; and develop computational methods for glycomics and structural and chemical glycobiology.