Senior Software Engineer — MD Simulation Engineering

at Nvidia

📍 Santa Clara, United States

USD 184,000-356,500 per year

SENIOR

✅ On-site

Tech Stack
Tag name is followed by "@" symbol and proficiency level value. About proficiency levels:

1-2 — basic awareness. Minimal hands-on experience, and a rudimentary understanding of the technology's purpose;

3-6 — daily use. Comfortable and regular usage, capable of handling common tasks and challenges related to the technology;

7-9 — you are an expert, you can teach others, you know all the pitfalls and tricks;

10 — exceptional knowledge, comprehensive understanding, and adeptness in all aspects of the technology, including advanced problem-solving. Think twice before claiming or demanding such level.

API @ 4 Algorithms CI/CD CUDA @ 7 GPU @ 7 HPC Mathematics @ 4

Details

NVIDIA BioNeMo is building the computational foundation for the next generation of biological discovery. The MD Simulation Engineering team enables biological simulation engines at scale by developing GPU-native simulation software for molecular dynamics. The work combines GPU computing and computational biology, delivering high-performance math primitives that allow simulation software to fully exploit NVIDIA hardware across GPU generations.

Responsibilities

Build, implement, and optimize CUDA kernels for core molecular dynamics simulation primitives.
Own the end-to-end delivery of GPU-accelerated simulation mathematics to external partners and the broader molecular dynamics ecosystem.
Integrate simulation primitives into major molecular dynamics 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 software.

Requirements

8+ years of software engineering experience with a strong background in CUDA and GPU programming.
Deep proficiency in C and C++, with the ability to navigate and contribute to large, sophisticated codebases.
A strong foundation in high-performance computing.
Familiarity with molecular dynamics simulation concepts.
Experience building or contributing to scientific software libraries, simulation engines, or developer-facing GPU APIs.
A bachelor's or master's degree in Computer Science, Computational Science, Physics, Applied Mathematics, or a related field, or equivalent experience.

Preferred Qualifications

Contributions to or extensive experience with a major molecular dynamics simulation engine.
Experience with GPU compiler toolchains and kernel delivery mechanisms.
Hands-on implementation-level knowledge of SPME, Ewald summation, or other long-range electrostatics methods.
A PhD or equivalent experience in computational chemistry, biophysics, mathematical modeling, or computer science focused on high-performance computing or scientific computing.
Experience with mixed-precision or tensor-core-aware algorithm development for scientific workloads.
Contributions to open-source molecular dynamics simulation or GPU computing projects.

Benefits

The role includes competitive salaries, equity, and a benefits package. NVIDIA is an equal opportunity employer committed to fostering a diverse work environment. Applications will be accepted at least until May 28, 2026. This posting is for an existing vacancy.