[Remote] Computational Chemist, Drug Discovery

Note: The job is a remote job and is open to candidates in USA. SandboxAQ is a high-growth company delivering AI solutions to address significant global challenges. The role of Computational Chemist involves applying computational solutions to drug discovery challenges, collaborating with a multidisciplinary team to innovate and refine methodologies for drug design. 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. Skills • 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. • Experience with the Python data science stack (NumPy, Pandas, SciPy, etc.). • Experience running computational chemistry/quantum simulations on high-performance computing (GPU) environments for corporate R&D, innovation labs, or academic research. • Familiarity with ligand-protein free energy of binding prediction methods such as Free Energy Perturbation (FEP) or similar. • 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. Education Requirements • PhD in computational physics, computational chemistry, or a related discipline. 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 Company Overview • SandboxAQ develops AI and quantum technology solutions that enhance biopharma, cybersecurity, and materials science. It was founded in 2016, and is headquartered in Palo Alto, California, USA, with a workforce of 51-200 employees. Its website is https://www.sandboxaq.com. Company H1B Sponsorship • SandboxAQ has a track record of offering H1B sponsorships, with 6 in 2025, 6 in 2024, 3 in 2023, 5 in 2022, 1 in 2021, 5 in 2020. Please note that this does not guarantee sponsorship for this specific role. Apply tot his job Apply To this Job