The Glycoscience Center of Research Excellence (GlyCORE) Core 3: Computational Chemistry and Bioinformatics Research Core will provide excellent computations of many kinds to support research on multiple glycoscience topics, with a focus on projects included in GlyCORE. Many aspects of glycoscience are amenable to and can benefit from computational investigation. Computational studies of glycans and glycoconjugates can give key complementary data to experimental work in order to speed significant progress in modern glycoscience. Such research can help ameliorate the human health condition in myriad ways. The objective of this proposal is to establish and operate the GlyCORE Computational core that will help sustain and grow successful GlyCORE projects at the University of Mississippi. The core will be highly functional and actually carry out much of the needed research calculations for collaborative projects. The topmost priority will be to interface with the Junior Investigators (JI) and all other personnel of the GlyCORE project. There are several categories of calculations that will be useful for the existing JI Projects and Pilot Projects. Core 3 will be effectively focused to make its capabilities known to participants and potential participants in the program, through meetings with the personnel, specific training sessions, a web interface, and other outreach methods organized by GlyCORE. Core 3 will also work closely with Core 1: Analytical and Biophysical Chemistry Research and Core 2: Imaging Research, including specifically for analysis of LC-MS/MS data for better understanding of key biochemical pathways. The work of Core 3 is categorized under four specific aims.
Aim 1 : Support Junior Investigators, Pilot Project Program Investigators and other glycoscience researchers in identifying computational approaches that can assist them in their projects.
Aim 2 : Provide training in computational methods for glycoscience. Core 3 will organize training sessions to assist researchers who are interested to understand how and what computational approaches can be useful for their projects and, if they see it as a priority, to teach them how to do their own computations to accomplish their research goals and to build their own skill portfolio.
Aim 3 : Carry out a wide range of computational chemistry and bioinformatics calculations for glycoscience.
Aim 4 : Develop and provide a cooperative pipeline to generate, analyze and interpret high-throughput LC-MS/MS data for proteomics, glycomics, and metabolomics.