Computational Drug Discovery Internship

About Internship

Assistant Professor from Rajdhani College, University of Delhi, is accepting candidates interested in the field of Physics, in the research area of Computational Physics .

This position applies advanced computational physics and chemistry techniques to investigate molecular systems at an atomic level. Moving beyond traditional laboratory testing, the candidates will use a sophisticated suite of Computer-Aided Drug Design (CADD) methodologies to simulate, model, and predict molecular interactions. The focus spans from macroscopic molecular dynamics to ab initio quantum mechanics calculations. Roles & Responsibilities 1. Execute precise molecular modeling and molecular docking protocols to determine binding affinities and structural orientations of small molecules within target receptors. 2. Conduct large-scale, high-throughput virtual screenings of chemical libraries to identify promising lead compounds for specific biological targets. 3. Develop and analyze QSAR models to mathematically correlate chemical structures with biological activities, guiding optimization strategies. 4. Set up and run long-timeline MD simulations to evaluate the thermodynamic stability, conformational changes, and structural flexibility of biomolecular complexes. 5. Perform ab initio Density Functional Theory (DFT) calculations to model electronic structures, transition states, and fundamental chemical properties. 6. Interpret complex computational datasets, generate publication-grade molecular visualizations, and assist in drafting manuscripts for high-impact peer-reviewed journals.