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Molecular Dynamics Simulation Intern Jobs (NOW HIRING)

1910

Computational Theoretical Chemist II

Boston, MA · On-site

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 intern jobs pay per hour?

As of Aug 15, 2026, the average hourly pay for molecular dynamics simulation intern in the United States is $15.54, according to ZipRecruiter salary data. Most workers in this role earn between $12.50 and $17.55 per hour, depending on experience, location, and employer.

What types of projects and responsibilities can I expect as a molecular dynamics simulation intern?

As a Molecular Dynamics Simulation Intern, you can expect to work on projects involving the setup, execution, and analysis of molecular simulations to study the behavior of biological or materials systems at the atomic level. Your daily tasks may include preparing input files, running simulation jobs, analyzing output data, and collaborating with researchers to refine computational models. You'll often work closely with experienced scientists and fellow interns, gaining hands-on experience with advanced simulation tools. This role offers valuable opportunities to develop technical expertise and contribute to ongoing research, which can open doors to future academic or industry positions in computational science.

What are the key skills and qualifications needed to thrive as a molecular dynamics simulation intern, and why are they important?

To thrive as a Molecular Dynamics Simulation Intern, you need a solid background in chemistry, physics, or related fields, along with knowledge of molecular modeling concepts. Familiarity with simulation software such as GROMACS, LAMMPS, or AMBER and basic programming skills in Python or C++ are often required. Strong analytical thinking, attention to detail, and effective communication are valuable soft skills for interpreting results and collaborating with research teams. These competencies are crucial for performing accurate simulations, troubleshooting computational issues, and contributing meaningfully to scientific projects.

What is a molecular dynamics simulation intern?

A Molecular Dynamics (MD) Simulation Intern assists in computational modeling of molecular systems to study their behavior over time. This typically involves using software like GROMACS, LAMMPS, or AMBER to run simulations, analyze results, and validate them against experimental data. Interns may work on optimizing simulation parameters, scripting automation workflows, or visualizing molecular interactions. The role is crucial in fields like drug discovery, material science, and biophysics, helping researchers understand molecular mechanisms at an atomic level.

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Molecular Dynamics Simulation Intern jobs near you
Infographic showing various Molecular Dynamics Simulation Intern job openings in the United States as of August 2026, with employment types broken down into 17% Internship, 50% Full Time, and 33% Part Time. Highlights an 83% In-person, and 17% Remote job distribution, with an average salary of $32,333 per year, or $15.5 per hour.

Manager, Molecular Simulation Engineering

NVIDIA

Santa Clara, CA • On-site

Full-time

Re-posted 25 days ago

Nvidia rating

9.6

Company rating: 9.6 out of 10

Based on 17 frontline employees who took The Breakroom Quiz

7th of 244 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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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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