Senior Software Engineer — MD Simulation Engineering

NVIDIA has been transforming computer graphics, PC gaming, and accelerated computing for more than 25 years. It’s a unique legacy of innovation that’s fueled by great technology—and amazing people. Today, we’re tapping into the unlimited potential of AI to define the next era of computing. An era in which our GPU acts as the brains of computers, robots, and self-driving cars that can understand the world. Doing what’s never been done before takes vision, innovation, and the world’s best talent. As an NVIDIAN, you’ll be immersed in a diverse, supportive environment where everyone is inspired to do their best work. Come join the team and see how you can make a lasting impact on the world.

NVIDIA BioNeMo is building the computational foundation for the next generation of biological discovery. We are looking for a Senior Software Engineer to join our MD Simulation Engineering team, whose mission is to enable biological simulation engines at scale.

This team builds the GPU-native simulation software that powers molecular dynamics at scale. We work at the intersection of GPU computing and computational biology — delivering high-performance math primitives that simulation software depends on to fully exploit NVIDIA hardware across GPU generations. The work spans kernel engineering, software architecture, and direct collaboration with the MD simulation ecosystem. If you want to define how scientific simulation is accelerated on modern hardware and see your work in the hands of researchers worldwide, this is the role.

What You Will Be Doing:

• Build, implement, and optimize CUDA kernels for core MD simulation primitives

• Be responsible for the end-to-end delivery of GPU-accelerated simulation math to external partners and the broader MD ecosystem

• Integrate simulation primitives into major MD engines

• Drive CI/CD infrastructure for multi-SKU kernel builds, automated performance regression testing, and cross-simulator validation across NVIDIA GPU generations.

• Collaborate with Applied Science teams to evaluate new algorithms and translate research prototypes into production-quality, shipped software.

What We Need to See:

• 8+ years of software engineering experience with a strong background in CUDA and GPU programming.

• Deep proficiency in C and C++; comfort navigating and chipping in to large, sophisticated codebases.

• Strong foundation in high-performance computing

• Familiarity with molecular dynamics simulation concepts

• Experience building or supplying to scientific software libraries, simulation engines, or developer-facing GPU APIs.

• BS/MS in Computer Science, Computational Science, Physics, Applied Mathematics, or a related field, or equivalent experience.

Ways to Stand Out from the Crowd:

• You have supplied to or deeply used a major MD simulation engine

• Experience with GPU compiler toolchains, kernel delivery mechanisms

• Hands-on knowledge of SPME, Ewald summation, or other long-range electrostatics methods at the implementation level.

• PhD or equivalent experience in computational chemistry, biophysics, mathematical modeling, or computer science with a focus on HPC or scientific computing.

• Experience with mixed-precision or tensor-core-aware algorithm build for scientific workloads as well as contributions to open-source MD simulation or GPU computing projects.

With competitive salaries and a generous benefits package ( ), we are widely considered to be one of the technology world’s most desirable employers. We have some of the most forward-thinking and hardworking people in the world working for us and, due to outstanding growth, our best-in-class engineering teams are rapidly growing. If you're a creative and autonomous engineer with a real passion for technology, we want to hear from you!

Your base salary will be determined based on your location, experience, and the pay of employees in similar positions. The base salary range is 184,000 USD - 287,500 USD for Level 4, and 224,000 USD - 356,500 USD for Level 5.Applications for this job will be accepted at least until May 28, 2026.

This posting is for an existing vacancy.

NVIDIA uses AI tools in its recruiting processes.

NVIDIA is committed to fostering a diverse work environment and proud to be an equal opportunity employer. As we highly value diversity in our current and future employees, we do not discriminate (including in our hiring and promotion practices) on the basis of race, religion, color, national origin, gender, gender expression, sexual orientation, age, marital status, veteran status, disability status or any other characteristic protected by law.