Prayagraj, Uttar Pradesh, India
Junior Research Fellow at the Indian Institute of Information Technology, Allahabad, working under Dr Sintu Kumar Samanta, Department of Applied Sciences. Background in bioinformatics and computational biology; M.Sc. batch topper with CGPA 8.6/10, trained in molecular simulations and structural bioinformatics. Hands-on experience with GROMACS, PyMOL, VMD, and R for molecular modeling, visualization, and data analysis; trained in computational modeling, molecular simulations, and structure-based drug discovery workflows. Research interests include molecular dynamics simulations, structural biology, computational virology, and drug discovery. Open to research collaborations, short-term projects, and doctoral opportunities.
Working on ANRF-funded research project: “Designing Nature-Inspired Ultra-short Peptides Against ESKAPE Pathogens for the Treatment of Corneal Infections”
• Contributed to the ANRF-funded “PAIR Network on Science for Sustainable Future” research initiative • Assisted in project execution, data collection, research coordination, and scientific documentation activities
Conducted a 500 ns all-atom molecular dynamics simulation study on the SARS-CoV-2 Envelope (E) protein under thermal and acidic stress conditions. The goal was to investigate structural adaptability, stability, and implications for viroporin function in extreme environments. - Developed a full-length protein model using homology modeling techniques. - Carried out simulations using the OPLS-AA force field and SPC/E water model in GROMACS. - Analyzed trajectory data to assess RMSD, RMSF, Radius of Gyration (Rg), SASA, and hydrogen bond occupancy patterns. - Observed increased compactness and stable hydrogen bonding behavior at higher temperatures and low pH. - Project completed at the Centre for Computational Biology and Bioinformatics, School of Life Sciences.