Department of BioMolecular Sciences
The University of Mississippi

Dr. Sushil Mishra

Posted on: October 26th, 2020 by dnoonan
Research Scientist
2028 Thad Cochran Research Center


  • PhD in Biomolecular Chemistry, Masaryk University, Brno, Czech Republic
  • MS in Bioinformatics, University of Allahabad, UP, India
  • BS in Applied Sciences, University of Allahabad, UP, India


  • Research Scientist


Computational Glycosciences; Structure and Dynamics of Glycans, Proteins, and Protein-Glycan Complexes Through Computation; Homology Modeling; Docking; Molecular Dynamics Simulation; Replica-Exchange Molecular Dynamics; Binding Free-energy Prediction; Linear Interaction Energy (LIE) Approach; Umbrella Sampling; Free-energy Perturbation (FEP); GPU Computing. 

Brief Bio:

Sushil Mishra is a skilled computational glycoscientist with a Ph.D. in biomolecular chemistry and seven years of post-Ph.D. work experience in applying computational chemistry and bioinformatics to perform research in glycosciences. He has worked in the labs of leading glycobiologists [Prof. Jaroslav Koča; Prof. Yoshiki Yamaguchi (Japan); and Prof. Lokesh Joshi (Ireland)], and performed high quality computational glycoscience research.

Mishra has successfully secured postdoctoral fellowship awards from the Japan Society for Promotion of Science (JSPS) in 2016 and Tokyo Biochemical Research Foundation Fellowship (2017) to research on modeling protein–glycan interaction through computations. He has worked with leading structural glycobiologist Prof. Yoshiki Yamaguchi (RIKEN, Japan) and collaborated with Prof. Naoyuki Taniguchi (RIKEN, Japan). During this time, he modelled Golgi GPI-N-acetylgalactosamine (GPI-GlcNAc) transferase structure in collaboration with Prof. Taroh Kinoshita (Osaka University, Japan), the structures of protein O-mannose kinase and lectin Orysata, and authored/co-authored several papers on similar topics.

Mishra was also awarded the prestigious Marie Skłodowska-Curie Fellowship in 2017 for the project SUGARSmart: Smart design of recombinant antibody fragments specific for carbohydrate molecules. He worked in the Advanced Glycoscience Research Cluster (AGRC), headed by Prof. Lokesh Joshi, on developing a workflow for enhancing binding affinity and specificity of scFv fragments against certain glycoepitopes.

Mishra is experienced in computational techniques like homology modeling, structure-based drug design (docking, virtual screening), binding affinity prediction of lectins, MD simulation, and conformational sampling of complex glycans and their complexes with proteins/antibodies. He is also experienced in exploring the substrate binding mechanism of glycan-modifying enzymes.

He is an expert in binding affinity prediction techniques on the computational side, and first-authored articles on optimizing protocols of Linear Interaction Energy (LIE), Molecular Mechanics/Generalized Born Surface Area (MM/GBSA), and Thermodynamic Integration (TI) approaches for binding affinity prediction of protein-glycan complexes.

He also worked as a visiting researcher in the labs of Prof. Johan Åqvist (Uppsala University), Prof. Martin Zacharias (TUM Munich), and Dr. Julien Michel (UK) on optimizing their computational approaches to make them work for protein-glycan complexes.

Research Advisor: Robert Doerksen