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

- **Company:** Rutgers University
- **Location:** Piscataway, NJ, United States (Remote available)
- **Experience:** Expert
- **Salary:** $93,588.0
- **Contract:** Permanent contract
- **Skills:** C++ (Programming Language), Python (Programming Language), Machine Learning, Molecular Modeling, Object-Oriented Software Development, Software Engineering, Gpu Programming
- **Published:** July 9, 2026
- **Apply:** https://www.indeed.com/viewjob?jk=5729e36ac2ad236c

## About the Role

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.

## Description

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


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