The Role:

Our Simulation and Optimization (S&O) team is looking for a highly talented and experienced Scientific Software Developer [Life Sciences] to join our Drug Discovery team. We are looking for candidates with deep technical expertise in conceiving, designing and building complex software solutions to scientific problems, specifically in the area of computational chemistry, and delivering these solutions to internal and external customers and users. We are looking for an all-round talent, familiar with the full stack of scientific software development, from inception all the way to dealing with customer and user requests, with a track-record of scientific accomplishments and the interest and ability to solve highly challenging and complex problems at the intersection of computational chemistry, numerical mathematics, computational science, high performance computing (HPC), molecular physics and quantum computing.

Key responsibilities:

• Develop novel, cutting-edge algorithms and improvements for simulating molecular systems, including, but not limited to, molecular dynamics, free energy perturbation
• Facilitate breakthroughs in computer-aided drug discovery by implementing novel molecular simulation methods with unprecedented levels of accuracy
• Design software that is performant at scale on modern GPU hardware, while being robust, adaptable, and easy to maintain
• Design & develop unique computational solutions to address unmet drug discovery needs
• Build and maintain extensive and scalable test and validation frameworks to ensure scientific reproducibility
• Technical support of internal and external users and customers of SandboxAQ’s scientific software stack
• Work in close collaboration in multidisciplinary teams to test and apply the novel methods to challenging high-impact drug discovery project
• Work in close collaboration with ML experts and cross functional teams to prototype and scale cutting-edge, impactful drug design solutions
• Champion the development of the SandboxAQ computational platform to provide high impact drug discovery solutions
• You will generate and evaluate methods 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 creating next generation computational chemistry techniques in close collaboration with experienced multidisciplinary drug hunters

Basic qualifications:

• PhD in computational physics, computational chemistry or materials science, or related discipline
• 10+ years of relevant experience including hands-on experience with computational chemistry software development applied to drug discovery
• Direct experience in scientific computing, algorithm and software development including hands-on experience developing complex algorithms for scientific applications, ideally including low-level implementations on hardware accelerators [GPUs or TPUs or other ASICs], and distributed hardware
• Experience developing and optimizing scientific models for high-performance, distributed and cloud based computing systems
• Experience working with and optimization for heterogeneous compute and data analytics environments encompassing on-prem, hybrid and cloud systems
• Demonstrable proficiency with major programming languages and frameworks (Python, R, Perl, Julia, Fortran, C, C++, CUDA, MPI, OpenMP, etc). Experience using these on large scale HPC projects is a plus
• Expert with the Python data science stack (Numpy, Pandas, Scipy, etc.) 
• Experience in structure-based drug design methods
• Experience in developing GPU-accelerated MD codes like OpenMM, Gromacs, AMBER
• Experience with ligand-protein free energy of binding prediction method development like Free Energy Perturbation (FEP) or similar
• Experience developing computational chemistry / quantum simulations on high-performance computing (e.g. GPU) environments for corporate R&D, innovation labs, or academic research
• An interest in designing solutions for 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 developing strategic drug discovery approaches

Preferred qualifications:

• A desire to learn how to adapt academic prototypes and methods in computational simulation and modeling to develop resilient and scalable solutions that can be deployed in a commercial and fast paced R&D environment
• Experience in managing a computational chemistry developer team
• Experience with exploring advanced ML/AI techniques in the drug discovery domain
• Familiarity with quantum chemistry post-HF method
• Familiarity with medicinal chemistry and cheminformatics tools would be a plus