Research
Research Areas
Dr. Sushil Mishra is a computational scientist whose research lies at the intersection of glycoscience, biomolecular simulation, and machine learning. As the head of the Biomolecular Simulation Lab at the University of Mississippi, he leads a multidisciplinary team focused on decoding the molecular underpinnings of health and disease through advanced computational techniques. His work is instrumental in developing next-generation biopharmaceuticals and diagnostic tools.
Glycoscience and Glycan-Protein Interactions
Glycans—complex sugar molecules—are more than just sweet decorations on proteins; they’re essential players in cell signaling, immune recognition, and disease progression. Dr. Mishra’s lab uses molecular dynamics simulations, docking, and enhanced sampling techniques to model how glycans interact with proteins at the atomic level.
These simulations help answer questions like:
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How do viruses use glycan shields to evade the immune system?
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What role do glycans play in cancer metastasis?
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Can we design molecules that mimic or block these interactions?
By understanding these mechanisms, his team contributes to the development of glycan-targeted therapies and diagnostic biomarkers.
Computational Drug Discovery and Glycomimetics
Dr. Mishra’s lab is pioneering the design of glycomimetics—synthetic molecules that mimic the 
structure and function of natural glycans. These are especially useful in:
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Cancer immunotherapy, where glycomimetics can modulate immune checkpoints.
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Antiviral strategies, by blocking glycan-mediated viral entry.
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Targeted drug delivery, using glycan-coated nanoparticles to home in on specific tissues.
His team combines machine learning with molecular modeling to screen and optimize these compounds, dramatically speeding up the drug discovery pipeline.
Machine Learning and Data-Driven Biomedicine
Biological systems are complex, and traditional methods often fall short in capturing their intricacies. Dr. Mishra applies machine learning and statistical modeling to:
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Predict glycan structures and their interactions.
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Analyze large-scale omics data (genomics, proteomics, glycomics).
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Develop predictive models for disease diagnostics and treatment outcomes.
This data-driven approach allows his lab to uncover hidden patterns and generate hypotheses that can be tested experimentally, bridging the gap between computation and clinic.
Tool Development and Computational Infrastructure
Dr. Mishra doesn’t just use computational tools—he builds them. During his time managing the
Computational Chemistry and Bioinformatics Research Core at the Glycoscience Center of Research Excellence, he:
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Developed custom software for glycan modeling.
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Trained researchers in simulation and data analysis.
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Maintained high-performance computing resources for the university’s glycoscience community.
These tools are now integral to collaborative projects across disciplines, from structural biology to medicinal chemistry.
