The Laboratory for Biomolecular Simulation Research (http://lbsr.rutgers.edu) and Institute for Quantitative Biomedicine (https://iqb.rutgers.edu/) at Rutgers, the State University of New Jersey, is seeking a high-level software development scientist in a joint project with Nvidia, world leader in artificial intelligence (AI) computing, and Tandem AI, an advanced technology company providing access to the most advanced tools in drug discovery. This is an exciting opportunity for a talented scientist to gain valuable experience developing software at the interface of modern free energy simulation and quantum mechanical/artificial intelligence methods. At Rutgers, the LBSR is directed by Professor Darrin York, and is dedicated to the development and application of innovative biomolecular simulation tools for enzyme design and drug discovery (https://theory.rutgers.edu/). The successful candidate will develop new GPU-accelerated software for alchemical free energy and new AI-enhanced quantum mechanical force fields built using integrated semiempirical density-functional tight-binding and deep-learning neural networks. These methods will be integrated into the next-generation Amber software suite used worldwide. The project is to design and implement new high-performance software for drug discovery. The successful candidate will work in close contact with the Nvidia engineering team to gain valuable skills in the latest GPU technology advances, and with the Tandem AI team to optimize code performance in high-throughput drug discovery workflows. In this way, this position provides opportunities to contribute to cutting-edge technology development at Rutgers/Nvidia/TandemAI, while gaining industry experience that will help to establish a more powerful skill set and professional network. This is thus an outstanding opportunity for an ambitious scientist to be involved as a lead in a project of this scope and impact and is ideally suited for individuals with career aspirations to lead efforts in drug discovery or related new start-up company efforts.

Applicants must hold a PhD in chemistry, physics, biomedical engineering, computer science or a related area.

This is a high-level software development position that requires proficiency in object-oriented programming (particularly python and C++, and GPU programming, e.g., cuda) and experience in software engineering and design. In addition, training in the use of molecular simulation methods is requisite, particularly alchemical free energy and/or quantum/machine-learning methods, as well as high-performance computing. Familiarity with at least one of the following simulation packages is strongly encouraged: AMBER, NAMD, GROMACS, OpenMM, Tinker/TinkerHP, CHARMM, DFTB+, or TeraChem. Strong written and oral communication skills in English are required, as well as the ability to work independently and prepare scientific manuscripts and/or proposals

Software development will involve computer resources at Rutgers, Nvidia and TandemAI, and include access to in-house and national production cyberinfrastructure resources.

Predominantly operates in an office environment using computer workstation and/or laptop computer, participates in both physical and virtual team meetings, and periodically attends workshops and/or conferences that entail domestic or international travel. Remote work, with regularly scheduled in-person reporting to the PI, is possible through mutual agreement.

Applicant is expected to develop software for GPU-accelerated alchemical free energy and quantum/deep-learning potential simulations. Duties will involve software development, testing and documentation, applications within drug discovery workflows including performing simulations of relative and absolute ligand-protein binding, analysis of thermodynamic graphs, maintaining currency in the relevant literature and state-of-the-art technology, and actively engage in a team environment.