Manager, Molecular Simulation Engineering

NVIDIA BioNeMo is seeking a Technical Manager to lead the MD Simulation Engineering team. This role combines player and mentor responsibilities, overseeing the development of GPU-native simulation software critical for biological discovery.

About the role

The MD Simulation Engineering team focuses on enabling advanced simulation engines at scale. The Technical Manager will lead a team of engineers in building this essential software, ensuring it meets the needs of the scientific community.

Responsibilities

• 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.

Requirements

• 8+ overall years of software engineering experience, including 3+ years managing 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.

Qualifications

• 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.
• Experience working 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.

Benefits

Widely considered one of the technology world's most desirable employers, NVIDIA offers highly competitive salaries and a comprehensive benefits package. 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.