Satyendra Rajput

I am Satyendra Rajput, currently a Postdoctoral Fellow in the group of Prof. N. M. Anoop Krishnan at IIT Delhi. My current research focuses on the development of agentic frameworks for Molecular Dynamics simulations in collaboration with Prof. Mausam from Computer Science & Engineering at IIT Delhi, with the aim of enabling intelligent automation—allowing MD simulations to be autonomously planned, executed, analysed, and refined with minimal human intervention. Before this, I completed my PhD in Computational Biophysics from the Department of Materials Science & Engineering with Prof. Divya Nayar at the IIT Delhi. During my doctoral research, I investigated the self-assembly of biomolecules in crowded environments, focusing on how molecular crowding influences the aggregation and structural behaviour of modelled proteins and biomolecular systems in aqueous solutions.
My research interests lie at the intersection of computational biophysics, molecular simulations, and AI-driven scientific workflows.

I am enthusiastic about collaborating with researchers across disciplines to contribute to impactful scientific projects. I look forward to engaging in meaningful discussions, exchanging ideas, and learning from diverse perspectives within the global scientific community.