Investigating macromolecular interactions, protein–RNA recognition dynamics, molecular simulations, and data-driven computational methods at the intersection of structural biology and machine learning.
Computational Biology Specialist
Université Paris Cité, NCBS & IIT Kharagpur
Publications
Years Res.
DBT Rank
Advancing biomolecular recognition through structural biology, molecular simulations, and machine learning.
I am a Computational Structural Biologist working as a Postdoctoral Researcher at Université Paris Cité & Université de La Réunion, France, with continuing research affiliations at the National Centre for Biological Sciences (NCBS), TIFR, Bangalore. I completed my Ph.D. in Computational Structural Biology from the CSB Lab, Indian Institute of Technology Kharagpur under the mentorship of Prof. Ranjit P. Bahadur. My research focuses on deciphering the molecular principles, conformational transitions, and energetics governing protein–RNA recognition, dual DNA/RNA-binding proteins, rotamer libraries, and high-performance computing (HPC) scientific pipelines.
Analyzing conformational selection, induced-fit mechanisms, and structural dynamics in protein–RNA interfaces across non-redundant structural benchmarks.
Multi-microsecond molecular dynamics (GROMACS & AMBER) on IIT Kharagpur's Paramshakti supercomputer, with high-throughput C/Python interface solvers.
Developing non-redundant docking benchmarks (PRDB v3.0), RBP-specific rotamer libraries (BBD, BBI, SSD), and curated datasets (TF-NRD Suite).
Open-source computational biology software developed for macromolecular structure analysis.
Open-Source Computational Framework & Interactive Web Platform for Protein–Nucleic Acid Complexes
View NAPxplorer on GitHubNext-Generation Webserver & High-Throughput C Interface Analysis Engine
View PRince on GitHubSpecialized Molecular Dynamics trajectory analysis toolkit engineered for protein–RNA complexes: tracking interface persistence, conformational transitions, and dynamic interaction networks.
Transcription Factors Non-Redundant Sequence & Structure Dataset pipeline and automated interface feature analysis suite (Journal of Structural Biology, 2026).
Peer-reviewed research articles, dataset resources, and preprints in structural biology and bioinformatics.
Education, research appointments, and academic training.
Université Paris Cité & Université de La Réunion, France
Advanced computational structural biology, biomolecular recognition mechanisms, and scientific software development.
National Centre for Biological Sciences (NCBS), TIFR, Bangalore, India
Research in Computational Approaches to Protein Science Laboratory. Structural bioinformatics and macromolecular dynamics.
CSB Lab, Indian Institute of Technology Kharagpur, India | Advisor: Prof. Ranjit P. Bahadur
Thesis: Conformational analysis of protein–RNA recognition
Curated non-redundant docking benchmarks with binding affinity, developed RBP-specific rotamer libraries, performed multi-microsecond MD simulations, and analyzed dual DNA/RNA-binding proteins.
Centre for Biotechnology, Anna University, Chennai, India | CGPA: 8.2 / 10
Thesis: In silico approach towards understanding the mechanism of action of metformin in type II diabetes mellitus (Advisor: Prof. B.S. Lakshmi).
Guru Ghasidas Central University, Bilaspur, Chhattisgarh (74%)
Library dissertation on brain learning power. Registered Pharmacist at Chhattisgarh Pharmacy Council.
Awards, fellowships, and conference travel grants.
Awarded travel grant for the 13th RNA India meeting at IISc Bengaluru (April 2026).
Awarded travel grant for EMBL Conference: The Expanding World of RBPs in Heidelberg, Germany.
Fully funded participant at EMBO Workshop on Computational Structural Biology (2023), EMBL Heidelberg.
Secured All India Rank 4 (AIR-4) in DBT Computational Biology Entrance Examination.
Awarded Institute Research Fellowship (2018–2024) during Ph.D. at IIT Kharagpur.
Registered Pharmacist under Chhattisgarh Pharmacy Council.
Technical toolkit for computational structural biology and data science.
Open for research collaborations, scientific inquiries, and academic discussions.
Affiliation 1: Université Paris Cité & Université de La Réunion, France
Affiliation 2: Computational Approaches to Protein Science Lab, NCBS, TIFR, Bangalore - 560065, India
Alma Mater: CSB Lab, IIT Kharagpur
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Download or view the complete academic CV including full publication details, thesis contributions, and references.