Computational Chemistry / Physics Scientist – AI Drug Discovery & Quantum Sensing
Location: Bangalore, India
Employment Type: Full-time
Experience: 1–2 years
Department: Computational Science / R&D;

Key Responsibilities
AI-Driven Drug Discovery
• Develop and apply computational approaches for drug discovery and molecular design.
• Perform molecular docking, molecular dynamics simulations, free-energy calculations, and binding-energy analysis.
• Develop machine-learning and deep-learning models to predict molecular properties, activity, toxicity, and ADMET.
• Work with chemical and biological datasets and develop meaningful molecular descriptors and representations.
• Apply cheminformatics and AI methods for virtual screening, hit identification, lead optimization, and candidate prioritization.
• Integrate physics-based simulations with machine-learning models to improve prediction reliability and interpretability.
• Explore generative AI and molecular-generation approaches for designing new drug-like molecules.
• Collaborate with medicinal chemists, biologists,



experimental scientists, and software/AI engineers.

Quantum Sensor and Materials Modelling
• Perform quantum-mechanical calculations to understand molecular and materials properties relevant to quantum sensing.
• Study electronic structure, spin states, magnetic properties, molecular orbitals, hyperfine interactions, and other properties relevant to quantum sensors.
• Model molecular systems and functional materials designed for sensing magnetic, electric, chemical, thermal, or environmental changes.
• Investigate interactions between sensing molecules/materials and their surrounding setting.
• Use computational modeling to support the design and optimization of spin-active molecules, defects, radicals, and hybrid quantum-sensing platforms.
• Establish relationships between molecular structure, electronic/spin properties, and measurable sensor response.
• Work closely with experimental teams to guide mat

📌 Computational Chemistry (Bengaluru)
🏢 Gopal K. Saxena Center for Advanced Research (GSCAR)
📍 Bengaluru