Computational Chemist

Summary

Join SandboxAQ's AI Simulation team as a computational chemist to develop novel drugs and materials using cutting-edge AI and physics-based solutions. You will apply and refine computational approaches, challenge assumptions, and ensure the reliability of findings. This role involves integrating quantum, AI, and physics-based methods to advance drug discovery. Collaborate with a multidisciplinary team of experts to prototype and scale innovative drug design solutions. Contribute directly to the discovery of innovative medicines. The ideal candidate possesses a PhD in a relevant field and 1-5 years of experience in computational chemistry applied to drug discovery.

Requirements

• PhD in computational physics, computational chemistry, or a related discipline
• 1-5 years of relevant experience, including hands-on experience with computational chemistry applied to drug discovery in biotech, pharma, or related industries
• A deep commitment to critical thinking—comfortable questioning methodologies, challenging assumptions, and refining approaches to improve predictive accuracy
• A collaborative mindset, working closely with colleagues to identify problems and communicate technical solutions clearly and effectively
• A hands-on mentality, eager to dive into complex problems and drive projects to completion
• Experience in structure-based drug design and familiarity with ligand-based drug design methods
• Experience with GPU-accelerated MD codes like OpenMM
• Proficiency in the Python data science stack (NumPy, Pandas, SciPy, etc.)
• Familiarity with ligand-protein free energy of binding prediction methods such as Free Energy Perturbation (FEP) or similar
• Experience running computational chemistry/quantum simulations on high-performance computing (GPU) environments for corporate R&D, innovation labs, or academic research
• A passion for solving scientific problems in chemistry and biology through computational and data-driven methods, with a commitment to rigorous validation and scientific integrity

Responsibilities

• Apply computational solutions to address unmet drug discovery challenges, questioning assumptions and rigorously validating results
• Work closely with the development team to enhance SandboxAQ’s unique technology and Large Quantitative Models (LQMs) for large-scale impact
• Apply SandboxAQ’s computational platform to provide high-value drug discovery solutions while critically evaluating its methodologies and results
• Translate insights from molecular dynamics, free energy perturbation, molecular docking, quantum, and ML methods into actionable, testable drug discovery hypotheses
• Collaborate closely with ML experts and cross-functional teams to prototype and scale innovative drug design solutions
• Develop and deploy computational methods and workflows to generate and evaluate hypotheses, guiding design decisions and influencing project direction
• Challenge conventional thinking by critically assessing and interpreting computational outputs, ensuring robust scientific conclusions
• Directly contribute to the discovery of innovative medicines by integrating computational chemistry techniques into multidisciplinary drug discovery teams

Benefits

• Annual discretionary bonuses
• Equity
• Competitive salaries
• Stock options depending on employment type
• Generous learning opportunities
• Medical/dental/vision
• Family planning/fertility
• PTO (summer and winter breaks)
• Financial wellness resources
• 401(k) plans