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

Lead Software Developer - GPU-accelerated Free Energy Simulation and Machine Learning Methods Rutgers University life insurance, employee discount, remote work United States, Jersey, Brunswick May 05, 2026
Position Details Position Information Recruitment/Posting Title Lead Software Developer - GPU-accelerated Free Energy Simulation and Machine Learning Methods
Department Quantitative Biomedicine Inst
Salary Details 93,588
Offer Information The final salary offer may be determined by several factors, including, but not limited to, the candidate's qualifications, experience, and expertise, and availability of department or grant funds to support the position. We also take into consideration market benchmarks, if and when appropriate, and internal equity to ensure fair compensation relative to the university's broader compensation structure. We are committed to offering competitive and flexible compensation packages to attract and retain top talent. Benefits 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 Posting Summary 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 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 discovery. The successful candidate will work in close contact with Amber developers to implement new methods and optimize code useability and performance that leverages the latest GPU technology. 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. Position Status Full Time
Posting Number 26FA0414
Posting Open Date 04/30/2026
Posting Close Date 06/30/2026
Qualifications Minimum Education and Experience Applicants must hold a PhD in biology (preferred) or chemistry and have postdoctoral experience working with and developing workflows using Amber. Certifications/Licenses 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. 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. Preferred Qualifications Equipment Utilized 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 Special Instructions to Applicants Quick Link to Posting https://jobs.rutgers.edu/postings/274048
Campus Rutgers University- Brunswick
Home Location Campus Busch (RU- Brunswick)
City Piscataway
State NJ
Location Details Pre-employment Screenings All offers of employment are contingent upon successful completion of all pre-employment screenings. Immunization Requirements Under Policy 100.3.1 Immunization Policy for Covered Individuals, if employment will commence during Flu Season, Rutgers University may require certain prospective employees to provide proof that they are vaccinated against Seasonal Influenza for the current Flu Season, unless the University has granted the individual a medical or religious exemption. Additional infection control and safety policies may apply. Prospective employees should speak with their hiring manager to determine which policies apply to the role or position for which they are applying. Failure to provide proof of vaccination for any required vaccines or obtain a medical or religious exemption from the University will result in rescission of a candidate's offer of employment or disciplinary action up to and including termination. Equal Employment Opportunity Statement It is university policy to provide equal employment opportunity to all its employees and applicants for employment regardless of their race, creed, color, national origin, age, ancestry, nationality, marital or domestic partnership or civil union status, sex, pregnancy, gender identity or expression, disability status, liability for military service, protected veteran status, affectional or sexual orientation, atypical cellular or blood trait, genetic information (including the refusal to submit to genetic testing), or any other category protected by law. As an institution, we encourage all qualified applicants to apply. For additional information please see the Non-Discrimination Statement at the following web address: http://uhr.rutgers.edu/non-discrimination-statement