Computational Chemistry and Bioinformatics Research Core

Dr. Sushil Mishra

The Computational Chemistry and Bioinformatics Research Core (CCBRC) provides computations of many kinds to support research on multiple glycoscience topics.  Many aspects of glycoscience are amenable to, and can benefit from, computational investigation.  Along with supporting researchers in identifying computational approaches to assist them in their research, CCBRC will provide training in computational methods for glycoscience.  These training sessions will enable researchers to increase their skills portfolio.   

What kinds of calculations are covered?

Structures and properties of small molecules containing sugar moieties

Structures and properties of glycoconjugates such as glycoproteins

Protein-ligand interactions in which either the protein or ligand or both contain glyco groups

Bioinformatics analysis of big data such as the outputs of mass spectrometry of glycoconjugate mixtures

Other bioinformatics, such as for pathway analysis of glycosylation

Upcoming Training Sessions or Workshops

Workshop Summary:

Exploring the atomic-level details of protein-ligand interactions can provide invaluable insights into protein function, paving the way to stop, manipulate or modify its function. This workshop is tailored to introduce students to the exciting field of glycoscience and the powerful technique of molecular docking. Through immersive and hands-on exercises, participants will learn how to build three-dimensional structures of glycans and glycosaminoglycans for docking, and leverage state-of-the-art docking software such as AutoDock Vina, Vina-carb, and PyMOL to predict binding with target proteins. This beginner workshop is highly recommended to anyone interested in getting started with computational glycoscience and molecular docking and gain hands-on experience with computational tools using graphical user interfaces.

By the end of the workshop, students will have a solid understanding of the methods and techniques required for successful molecular docking. Students with no prior experience in Linux and/or docking are strongly encouraged to join the workshop and learn docking technique. Participants are welcome to bring their own molecules of interest so they can practice docking calculations on their preferred systems.

• Registration is free, but required at the following link: March 29, 2023 WorkshopRegistration
• Early registration is encouraged as space is limited
• Registration closes 05/20/2023 at 5 p.m. CT