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Molecular Dynamics Simulation Jobs (NOW HIRING)

1910

Computational Theoretical Chemist II

Boston, MA

Advances in big chemical data, massive computing power, artificial intelligence, and molecular dynamics simulation are changing the way we develop new drugs. At 1910 , we put computation at the heart ...

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How much do molecular dynamics simulation jobs pay per year?

As of Jul 13, 2026, the average yearly pay for molecular dynamics simulation in the United States is $123,399.00, according to ZipRecruiter salary data. Most workers in this role earn between $92,000.00 and $146,500.00 per year, depending on experience, location, and employer.

What are the typical daily responsibilities of someone working in Molecular Dynamics Simulation?

Professionals in Molecular Dynamics Simulation spend much of their day setting up, running, and analyzing computational experiments to model the behavior of molecules. This involves preparing input files, managing high-performance computing resources, troubleshooting simulation issues, and interpreting data using specialized software or custom scripts. Collaboration is common, as you'll often work closely with experimental scientists, research teams, or pharmaceutical developers to validate findings and refine models. Additionally, many roles require presenting results in reports or meetings and staying up to date with the latest research and methods in the field.

What are the key skills and qualifications needed to thrive in the Molecular Dynamics Simulation position, and why are they important?

To thrive in Molecular Dynamics Simulation, a strong background in chemistry, physics, or computational science—often at the graduate level—is essential, along with analytical problem-solving skills. Proficiency with simulation software such as GROMACS, LAMMPS, or AMBER, and programming languages like Python or C++, is typically required. Attention to detail, effective communication, and collaborative teamwork abilities help professionals excel in this field. These skills ensure accurate modeling of molecular systems and productive contributions within interdisciplinary scientific teams.

What is a Molecular Dynamics Simulation job?

A Molecular Dynamics (MD) Simulation job involves using computational techniques to model and analyze the physical movements of atoms and molecules over time. Professionals in this field apply physics-based equations and algorithms to study molecular interactions in areas like drug discovery, materials science, and biophysics. They typically work with specialized software, high-performance computing, and statistical analysis to interpret simulation results. This role requires expertise in computational chemistry, physics, or bioinformatics, along with programming and data analysis skills.

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What cities are hiring for Molecular Dynamics Simulation jobs? Cities with the most Molecular Dynamics Simulation job openings:
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Molecular Dynamics Simulation jobs near you
Infographic showing various Molecular Dynamics Simulation job openings in the United States as of July 2026, with employment types broken down into 73% Full Time, 11% Part Time, and 16% Contract. Highlights an 95% In-person, and 5% Remote job distribution, with an average salary of $123,399 per year, or $59.3 per hour.
Manager, Molecular Simulation Engineering

Manager, Molecular Simulation Engineering

NVIDIA

Santa Clara, CA • On-site

Full-time

Re-posted 22 days ago

Nvidia rating

9.3

Company rating: 9.3 out of 10

Based on 5 frontline employees who took The Breakroom Quiz

15th of 209 rated software companies

Job description

Job Summary:
NVIDIA is a leader in computer graphics and AI technology, seeking a hands-on technical manager for their MD Simulation Engineering team. The role involves leading engineers to develop GPU-native simulation software and collaborating with the scientific community to enhance biological simulations.
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.
Qualifications:
Required:
• 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.
Preferred:
• 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.
Company:
NVIDIA is a computing platform company operating at the intersection of graphics, HPC, and AI. Founded in 1993, the company is headquartered in Santa Clara, USA, with a team of 10001+ employees. The company is currently Late Stage.

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Hours and flexibility

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About Nvidia

Sourced by ZipRecruiter

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.

Industry

Computer and electronic product manufacturing

Company size

10,000+ Employees

Headquarters location

Santa Clara, CA, US

Year founded

1993

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