Computational Chemistry and Bioinformatics Research Core

Dr. Sushil Mishra at work in CCBRC

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

Accessing the dynamic three-dimensional structure of a protein can give tremendous insight into how the protein functions, and helps us to plan how we could control or modify its functions. Knowledge of a protein’s structure opens a door to an understanding of how a ligand (small molecule, glycan, DNA/RNA) can bind to the protein and have a significant impact on the protein’s conformation, folding, stability, and activity. During the workshop, participants will learn the basics of protein structure as well as protein folding; do hands-on protein structure prediction (using MODELLER and AlphaFold), and use Charmm-GUI/Glycam-Web to build a fully glycosylated model of a protein. Participants can do the hands-on exercise on their own problem and the instructor(s) will help you in getting started with the structure prediction and any required troubleshooting. Graduate students with no computational background are highly encouraged to join the workshop and learn some new skills.

  • Registration is free, but required at the following link: November 10, 2022 Computational Glycoscience Workshop
  • Early registration is encouraged as space is limited
  • Registration closes 11/07/2022 at 5 p.m. CT
  • One participant will receive free access to a $350 online course by Schrodinger

Decorative image of workshop flyer

Members of the CCBRC:
Robert J. Doerksen, Core Director
Sushil K. Mishra, Core Manager
Priyanka Samanta
Ashton Custer
Zynub Al-Sherrie
Kailey Bell

Alums:
Ayooluwa Aderibigbe

For inquiries, contact our Core Director, Professor Robert J. Doerksen (rjd@olemiss.edu) or submit a Service Request Form.

Core Manager:  Sushil Mishra, sushil@olemiss.edu

Please visit Dr. Doerksen's GlyCORE CCBRC page for more information.