Scientist (Computational Chemistry / Structural Biology & Biomolecular Modeling)

As a Scientist at Aganitha, you will play a crucial role in leveraging cutting-edge advancements in computational chemistry, materials science, soft matter physics, AI/ML, and high-performance computing in the Cloud. Your contributions will accelerate design and development across various applications within Biopharma, consumer brands, and the materials design industry. **Key Responsibilities:** - Perform Molecular Dynamics (MD) simulations and Quantum Mechanics (QM) calculations to understand biomolecular interactions, support small molecule or PROTAC design, facilitate catalyst design, investigate chemical reaction mechanisms, and conduct polymorph screening. - Define data models and features for AI/ML-based models predicting properties like ADMET profiles, lattice energies, reaction yields, and selectivity. - Analyze cutting-edge research, tailor approaches to specific contexts, and communicate data-driven analyses effectively. - Articulate intricate domain knowledge to cross-functional teams, actively participate in design discussions, and stay updated on emerging technologies in computational chemistry and structural biology. - Research opportunities for AI application in therapeutic techniques. **Qualifications:** - PhD in Computational Chemistry, Cheminformatics, Structural Biology, Biochemistry, Biophysics, or related field with a passion for continuous learning. - Strong interest in computational and data-driven methods for accelerating drug discovery and development. - Understanding of the intersection of computer technology, high-throughput sciences, and chemistry/biology. - Proficiency in computational tools used in structural biology and biomolecular modeling. - Prior experience in the Biopharma industry is advantageous. **Desired Technical Skills/Expertise:** - Hands-on experience with molecular dynamics software packages like GROMACS, NAMD, AMBER, CHARMM, OpenMM, etc. - Familiarity with quantum chemistry software such as PySCF, ORCA, NWChem, Quantum Espresso, etc. - Proficiency in a scripting/programming language, preferably Python, for data analysis and workflow development. - Understanding of biomolecular docking and virtual screening methodologies. - Exposure to data visualization tools for scientific data. **Added Advantages:** - Knowledge of AI/ML methods in scientific research, including QSAR/QSPR, generative models for molecular design, or predictive analytics in drug discovery. - Expertise in computer programming languages like Python, C++, Fortran for developing reproducible code. - Experience with High-Performance Computing (HPC) environments, cloud computing platforms, and parallel computing techniques. - Familiarity with database management in a scientific context. **Soft Skills:** - Excellent verbal and written communication skills to explain complex scientific concepts clearly. - Proactive and collaborative attitude for effective teamwork and problem-solving. - Ability to grasp new scientific domains quickly and apply critical thinking to challenges. - Strong problem-solving mindset to identify issues and propose solutions independently. - Interest and ability to break down complex problems into manageable tasks. - Comfortable working in a fast-paced, evolving research and development environment.,