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

Lead Software Developer – GPU‑accelerated Free Energy Simulation and Machine Learning Methods The Laboratory for Biomolecular Simulation Research ( and Institute for Quantitative Biomedicine ( at Rutgers, the State University of New Jersey, are seeking a high‑level software development scientist to create new modern free‑energy simulation and quantum mechanical/artificial intelligence tools. The successful candidate will develop GPU‑accelerated software for alchemical free‑energy and new AI‑enhanced quantum mechanical force fields built using integrated semi‑empirical 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 involves designing and implementing high‑performance software for drug discovery, working closely with Amber developers to optimize code usability and performance leveraging the latest GPU technology. Salary Details $93,588 Minimum Benefits 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 Overview / Responsibilities Applicant is expected to develop software for GPU‑accelerated alchemical free‑energy and quantum/deep‑learning potential simulations. Duties include software development, testing and documentation; application within drug discovery workflows, including performing simulations of relative and absolute ligand‑protein binding, analysis of thermodynamic graphs; maintaining currency in relevant literature and state‑of‑the‑art technology; and actively engaging in a team environment. Qualifications Minimum Education and Experience: Applicant must hold a PhD in biology (preferred) or chemistry and have postdoctoral experience working with and developing workflows using Amber. Required Knowledge, Skills, and Abilities: 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. 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. Preferred Qualifications 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. Equal Employment Opportunity Statement It is university policy to provide equal employment opportunity to all its employees and applicants for employment regardless of race, creed, color, national origin, age, ancestry, marital or domestic partnership, sex, pregnancy, gender identity or expression, disability status, military service, protected veteran status, sexual orientation, genetic information, or any other category protected by law. Rutgers encourages all qualified applicants to apply. For additional information, please see the Non‑Discrimination Statement at #J-18808-Ljbffr Rutgers University