Full Time Molecular Dynamics Simulation Jobs (NOW HIRING)

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NVIDIA BioNeMo is building the computational foundation for the next generation of biological discovery. We are looking for a hands-on technical manager to lead our MD Simulation Engineering team - a focused group whose mission is to enable biological simulation engines at scale.

You will lead a team of engineers building the GPU-native simulation software the scientific community depends on. This role combines player and mentor responsibilities. You will maintain technical credibility throughout the group's efforts and guide architectural decisions. You also be responsible for the roadmap, coordinate dependencies with NVIDIA and external partners, and support team growth.

What You'll Be Doing:

• Lead, hire, and develop software engineers within a collaborative unit; build a culture of ownership, engineering excellence, and direct collaboration with researchers and authorities in the field.

• Define vision, strategy, and roadmap for the division's GPU-accelerated simulation software.

• Own end-to-end delivery across multiple workstreams; align partners, lead cross-team dependencies, and drive predictable execution.

• Partner with Applied Science teams to translate research prototypes into production-quality, benchmarked software.

• Build and maintain relationships with the community dedicated to molecular dynamics' modeling to ensure the team is delivering what the community needs.

• Drive engineering completion: code quality, CI/CD, multi-SKU validation, and documentation standards.

• Communicate progress, risks, and decisions clearly.

What We Need to See:

• 8+ overall years of software engineering experience, including 3+ years being responsible for an engineering team with direct reports.

• Strong technical foundation in GPU computing and high-performance scientific software; ability to review builds, influence architectural directions, and maintain a high engineering standard across the team's work.

• Experience shipping production GPU libraries, scientific computing software, or developer-facing APIs - you understand what it takes to go from prototype to a product that external developers depend on.

• Familiarity with molecular dynamics simulation concepts (force fields, electrostatics, neighbor lists, periodic boundary conditions) sufficient to engage credibly with both colleagues and the MD simulator community.

• Proven record to lead multi-functional dependencies, work across interpersonal boundaries without direct authority, and communicate technical progress clearly to senior leadership.

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

Ways to Stand Out from the Crowd:

• You have shipped a GPU-accelerated scientific computing library or supplied to a major open-source MD simulation engine.

• PhD-level education or comparable experience in computational chemistry, biophysics, applied mathematics, or computer science with a focus on HPC or scientific computing.

• Experience with GPU compiler toolchains or kernel delivery mechanisms.

• You have worked across the boundary between applied science and engineering - taking algorithmic research and turning it into a shipped, benchmarked product.

• Active engagement in the MD simulation or computational chemistry community through publications, conference talks, or open-source contributions.

Widely considered to be one of the technology world's most desirable employers, NVIDIA offers highly competitive salaries and a comprehensive benefits package. As you plan your future, see what we can offer to you and your family www.nvidiabenefits.com/

Your base salary will be determined based on your location, experience, and the pay of employees in similar positions. The base salary range is 224,000 USD - 356,500 USD.Applications for this job will be accepted at least until May 26, 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.