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Molecular Dynamics Simulation 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 ...

Xenon7

Research Advisor, Computational Chemistry

Perform molecular dynamics simulations of chemically modified oligonucleotide duplexes and single-stranded species to characterize the structural and thermodynamic consequences of sugar, backbone ...

1910

Computational Theoretical Chemist III

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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Molecular Dynamics Simulation information

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$123.4K

$190.5K

How much do molecular dynamics simulation jobs pay per year?

As of Jun 12, 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 does MD simulation do?

Molecular Dynamics (MD) simulation is a computational technique used by molecular dynamics specialists to model the physical movements of atoms and molecules over time. It helps researchers understand molecular behavior, interactions, and properties by analyzing simulated trajectories, often using specialized software and high-performance computing resources.

What careers use simulation?

Molecular Dynamics Simulation is used in careers such as computational chemist, materials scientist, and biophysicist. These roles involve using simulation software to model molecular interactions, requiring skills in programming, chemistry, and physics, often with knowledge of specialized tools like GROMACS or LAMMPS.

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 the salary of a computational chemist?

The salary of a computational chemist typically ranges from $60,000 to $120,000 annually, depending on experience, education, location, and industry. Entry-level positions may start lower, while experienced professionals or those in senior roles can earn higher salaries, especially in research or pharmaceutical sectors.

What are the career paths in molecular diagnosis?

Career paths in molecular diagnosis include roles such as molecular diagnosticians, laboratory technologists, research scientists, and bioinformatics specialists. These positions typically require knowledge of molecular biology techniques, laboratory skills, and often certification or advanced degrees in related fields. Opportunities exist in clinical laboratories, research institutions, and biotech companies focused on genetic testing and personalized medicine.

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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Molecular Dynamics Simulation jobs near you
Infographic showing various Molecular Dynamics Simulation job openings in the United States as of June 2026, with employment types broken down into 4% Internship, 88% Full Time, 4% Part Time, and 4% Contract. Highlights an 87% In-person, and 13% 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 Corporation

Santa Clara, CA • On-site

Full-time

Posted 21 days ago

Job description

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. As an NVIDIAN, you'll be immersed in a diverse, supportive environment where everyone is inspired to do their best work. Come join the team and see how you can make a lasting impact on the world.
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.
You will also be eligible for equity and benefits.
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.
Nvidia logo

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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