Manager, Molecular Simulation Engineering

Details

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 GPU-native simulation software the scientific community depends on. This role combines player and mentor responsibilities: maintain technical credibility throughout the group's efforts, guide architectural decisions, own the roadmap, coordinate dependencies with NVIDIA and external partners, and support team growth.

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 molecular dynamics (MD) modeling community 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 to stakeholders and senior leadership.

Requirements

• 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 high engineering standards across the team's work.
• Experience shipping production GPU libraries, scientific computing software, or developer-facing APIs — experience taking prototypes to production that external developers depend on.
• Familiarity with molecular dynamics simulation concepts (force fields, electrostatics, neighbor lists, periodic boundary conditions) sufficient to engage credibly with colleagues and the MD simulator community.
• Proven record leading multi-functional dependencies, working across interpersonal boundaries without direct authority, and communicating 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

• Shipped a GPU-accelerated scientific computing library or contributed/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.
• Experience turning algorithmic research into shipped, benchmarked products.
• Active engagement in the MD simulation or computational chemistry community through publications, conference talks, or open-source contributions.

Compensation & Other Details

• Base salary range: 224,000 USD - 356,500 USD (final base salary determined by location, experience, and pay of employees in similar positions).
• Eligible for equity and benefits.
• Applications accepted at least until May 26, 2026. This posting is for an existing vacancy.
• NVIDIA uses AI tools in its recruiting processes and is an equal opportunity employer.