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Computational Chemistry Software and Methods Developer - SandboxAQ

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Job Title
Computational Chemistry Software and Methods Developer
Job Location
Remote, USA
Job Description

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.

Computational Chemistry Software and Methods Developer


Our Simulation and Optimization (S&O) 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.


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 your business competes in tomorrow’s marketplace. As the world enters the third quantum revolution, AI + Quantum software will address significant business and scientific challenges.


Key responsibilities:

  • Develop computational solutions to address unmet drug discovery needs.
  • Work both independently and with the S&O AQ development team to solve research questions for next-generation technologies in drug discovery.
  • Maintain and improve existing drug discovery methods and software.
  • Use best coding practices and planning tools to raise issues and resolve tickets.
  • Present findings and progress in MD, FEP, molecular docking, quantum, and AI methods to an interdisciplinary team and external collaborators.
  • Apply your expertise in small molecule or biologics modeling to drive methods development decisions.
  • 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.

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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SandboxAQ Headquarters Location

Tarrytown, NY

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SandboxAQ Company Size

Between 200 - 500 employees

SandboxAQ Founded Year


SandboxAQ Total Amount Raised


SandboxAQ Funding Rounds

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  • Series Unknown

    $500,000,000 USD