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

Registration is now open for the Computational Glycoscience Workshop:

Antibodies and Peptides/Peptidomimetics Modeling  

Date: Tuesday, Oct 3, 2023, | 9:00 a.m. – 11:30 a.m. Central Time USA 

Venue: Classroom 106 E, J.D.  Williams Library, The University of Mississippi, MS-38677, USA

Registration Link: https://forms.gle/eEB8aZpG3u3BJKoSA

The Computational Chemistry and Bioinformatics Research Core of GlyCORE will present a free hands-on workshop on October 3, 2023. The registration deadline is September 29, 2023, however, space is limited, so early registration is encouraged. Register by clicking the following link https://forms.gle/eEB8aZpG3u3BJKoSA

Workshop Detail:

The use of biological macromolecules, such as antibodies, peptides and peptidomimetics, in drug discovery has progressed tremendously over the last 25 years to become an extraordinary field of multidisciplinary research. The power of molecular modeling can provide great potential in the better and efficient design of novel and improved biologics. In this workshop, we will cover modeling techniques to design antibodies, peptides and peptidomimetics, using Schrödinger’s biologics modeling platform named BioLuminate®. We will use advanced simulation methods which will be deployed through an intuitive user interface specifically designed for biologics.

By participating in this workshop, students can improve their career prospects in both industry and academia by acquiring valuable peptide modeling skills for their CVs. We encourage participants to bring their own laptops, if possible.