Computational Chemistry Software and Methods Developer

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SandboxAQ’s AI Simulation team has a new opening for a methods developer in our Drug Discovery team. This person’s responsibilities will be at the interface between software and next-generation methods development in quantum, AI, and physics-based methods like molecular dynamics (MD) and free energy perturbation (FEP). The scientist will be joining a seasoned multi-disciplinary group including drug hunters with an excellent track record in drug discovery, computational chemists, physicists, AI experts, and software engineers.

Key responsibilities

  • Develop computational solutions to address unmet drug discovery needs.
  • Work both independently and with the Simulation & Optimization development team to solve research questions for next-generation technologies in drug discovery.
  • Apply your expertise in small molecule or biologics modeling to drive methods development decisions.
  • Present findings and progress in MD, FEP, molecular docking, quantum, and AI methods to an interdisciplinary team and external collaborators.
  • Maintain and improve existing drug discovery methods and software.
  • Use best coding practices and planning tools to raise issues and resolve tickets.
  • Work in close collaboration with AI experts and cross-functional teams to prototype and scale cutting-edge, impactful drug design solutions.
  • This is an opportunity to directly contribute to the discovery of novel innovative medicines by developing computational chemistry techniques that will support experienced multidisciplinary drug hunters.

Basic qualifications

  • Ph.D. in computational biophysics, chemistry, physics or a related discipline.
  • Experience in small molecule and biophysical simulations related to drug discovery.
  • Theoretical understanding of statistical mechanics; statistics; and sampling methods such as FEP, metadynamics, or similar.
  • Familiarity with relevant software packages and languages, including those in all-atom MD, small molecule software, and AI libraries (Python, Bash, OpenMM, RDKit, Pandas, OpenFF, Scikit-learn, PyTorch, etc).
  • Experience using Git version control, submitting pull requests, unit testing, code profiling, and cloud or high-performance computing.
  • Strong communication skills to work closely with a team to develop technology and to communicate in an accessible manner to an interdisciplinary team.
  • Passion for computational and data-driven methods in chemistry and biophysics.
  • A track record of driving projects to completion on planned deadlines of deliverables.

Preferred qualifications:

  • Experience writing and optimizing C++ code.
  • Prior experience working with pharmaceutical companies or on drug discovery projects.

The US base salary range for this full-time position is expected to be $133k – $210k per year. Our salary ranges are determined by role and level. Within the range, individual pay is determined by factors including job-related skills, experience, and relevant education or training. This role may be eligible for annual discretionary bonuses and equity.

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