Computational Chemist: Simulation and Optimization Team

Computational Chemist

Our Simulation and Optimization (S&O) team is looking for a 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. You communicate openly with your colleagues and you hate office politics.

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:

• Apply 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

• Apply your expertise in quantum chemistry and force field training to improve next generation molecular models

• 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
• 3+ years of relevant experience including hands-on experience with computational chemistry applied to drug discovery
• Experience in structure-based drug design and familiarity with ligand-based drug design methods
• Familiarity with GPU-accelerated MD codes like OpenMM, Gromacs, AMBER
• Familiarity with ligand-protein free energy of binding prediction methods like Free Energy Perturbation (FEP) or similar.
• Familiarity running computational chemistry / quantum simulations on high-performance computing (GPU) environments for corporate R&D, innovation labs, or academic research.
• Experience in quantum chemistry and force field training
• 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

Preferred qualifications:

• Familiarity with the Python data science stack (Numpy, Pandas, Scipy, etc.) 
• Experience with quantum chemistry post-HF methods would be a plus.