Senior Scientific Leader: Computational Chemistry

Ready to join the AQ era?

SandboxAQ is solving challenging problems with AI + Quantum for positive impact. We partner with global leaders in government, academia, and the private sector to identify applications that would benefit from quantum-based applications to current and future commercial challenges. We engage with customers early and throughout the development process to improve market fit.

Our team’s unique approach enables cross-pollination across a diverse range of fields, from physics, computer science, neuroscience, mathematics, cryptography, natural sciences and more! Our success comes from coalescing diverse talent to create an environment where experimental thinking and collaboration yield breakthrough AI + Quantum solutions. Join a culture where thought leadership, diverse talent, employee engagement, and technological impact will create the next tech uproar.

We are deeply committed to education as a means to advance quantum solutions and computing initiatives. We invest in future talent through internship programs, research papers, developer tools, textbooks, educational talks/events and partnerships with universities/talent hubs to attract multi-disciplinary talent. Our hope is to inspire people from all walks of life to be prepared for the quantum era and encourage a path in STEM.

About SandboxAQ:

In the tech and data intelligence worlds, a sandbox is where innovation is born. It’s a place where the brightest free-thinking minds from across disciplines come together to reimagine what’s possible. A collaborative environment where the whole is infinitely greater than the sum of the parts. At SandboxAQ, this forward-looking vision is core to everything we do. It’s how we became who we are and it’s how we know our solutions can shift the way our business competes in tomorrow’s marketplace. As the world enters the third quantum revolution, AI + Quantum software will address significant business and scientific challenges.

About the role:

Our Simulation and Optimization (S&O) team is looking for an experienced computational chemist to join our Drug Discovery team. This person's responsibility will be to drive innovation by applying next generation methods to support drug discovery combining quantum, AI and physics-based methods like molecular dynamics and free energy perturbation. You 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. You are action orientated and extraordinary at getting things done. 

Key responsibilities:

  • Manage drug discovery collaborations with external partners, including biotech and pharma
  • Help organizing, track, and manage multi-disciplinary team work
  • Design and help developing unique computational solutions to address unmet drug discovery needs
  • Work closely with the S&O AQ development team to improve SandboxAQ unique technology
  • Apply SandboxAQ computational platform to provide high impact drug discovery solutions
  • Translate insights from molecular dynamics, free energy perturbation, molecular docking, quantum and ML methods in actionable and testable drug discovery hypothesis  
  • Work in close collaboration with ML experts and cross functional teams to prototype and scale cutting-edge, impactful drug design solutions.
  • You will generate and evaluate hypotheses to assist design decisions and influence project direction by deploying and developing computational methods and workflows. 
  • This is an opportunity to directly contribute to the discovery of novel innovative medicines by applying computational chemistry techniques on teams with experienced multidisciplinary drug hunters.

Basic qualifications:


  • PhD in computational physics, computational chemistry or materials science, or related discipline
  • 10-15 years of relevant experience including hands-on experience with computational chemistry applied to drug discovery
  • Expert in structure-based drug design and familiarity with ligand-based drug design methods
  • Experience with GPU-accelerated MD codes like OpenMM, Gromacs, AMBER
  • Experience with ligand-protein free energy of binding prediction methods like 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.
  • Experience with applying advanced ML/AI techniques in the drug discovery domain
  • Knowledge in Medicinal Chemistry and experience with Cheminformatics tools
  • An interest in solving scientific problems in chemistry and biology via computational and data-driven methods
  • A drive to cooperate with colleagues to identify problems and communicate technical solutions in an accessible manner
  • Hands-on mentality & comfortable with getting deep into the technical weeds of highly complex problems, and a track record of driving projects to completion
  • Ability to leverage both experimental and computational data in forming strategic drug discovery approaches

Preferred qualifications:

  • Familiarity with the Python data science stack (Numpy, Pandas, Scipy, etc.) 
  • Experience in drug discovery project management
  • Experience in managing a computational chemistry team
  • Experience with quantum chemistry post-HF methods would be a plus.

SandboxAQ welcomes all.

We are committed to creating an inclusive culture where we have zero tolerance for discrimination. We invest in our employees' personal and professional growth. Once you work with us, you can’t go back to normalcy because great breakthroughs come from great teams and we are the best in quantum technology.
We offer 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, and more. 
Equal Employment Opportunity: All qualified applicants will receive consideration regardless of race, color, ancestry, religion, sex, national origin, sexual orientation, age, citizenship, marital status, disability, gender identity or Veteran status.
Accommodations: we provide reasonable accommodations for individuals with disabilities in job application procedures for open roles. If you need such an accommodation, please let a member of our Recruiting team know.
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