Lead Software Developer - GPU-accelerated Free Energy Simulation and Machine Learning Methods

Software development will involve computer resources at Rutgers and include access to in-house and national production cyberinfrastructure resources. Physical Demands and Work Environment 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. Overview 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. Statement Posting Details

Applicants must hold a PhD in biology (preferred) or chemistry and have postdoctoral experience working with and developing workflows using Amber., 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. Deep familiarity with free energy workflows and Amber is essential. 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.

Pulled from the full job description

• Retirement plan
• Employee discount
• Dental insurance
• Life insurance
• Paid holidays, Rutgers provides a comprehensive benefits package to eligible employees. The specific benefits vary based on the position and may include:
• Medical, prescription drug, and dental coverage
• Paid vacation, holidays, and various leave programs
• Competitive retirement benefits, including defined contribution plans and voluntary tax-deferred savings options
• Employee and dependent educational benefits (when applicable)
• Life insurance coverage
• Employee discount programs

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 to create new modern free energy simulation and quantum mechanical/artificial intelligence tools. 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