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Molecular Dynamics Simulation Jobs (NOW HIRING)

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 ...

Physics World

Postdoctoral Scholar, Physics

Reno, NV · On-site

$63K/yr

Develop, run, and analyze data using Python and molecular dynamics simulations using open-source code LAMMPS * Publish research results in peer-reviewed journals * Present findings at scientific ...

UNC-Chapel Hill

Open Rank

Chapel Hill, NC · On-site

... and molecular dynamics simulations) is required. The successful candidate will develop a research program characterizing how genetic variants of neuroreceptors modulate medication binding and ...

UAB

SCIENTIST III

Tampa, FL · On-site

The role requires deep technical expertise across AI for science protein and antibody design, AI-driven molecular dynamics, agentic AI and autonomous research systems, clinical trial simulations ...

1910

Computational Theoretical Chemist I

Boston, MA · On-site

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

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Molecular Dynamics Simulation information

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$39K

$123.4K

$190.5K

How much do molecular dynamics simulation jobs pay per year?

As of Sep 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 is a molecular dynamics simulation?

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.

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.

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Molecular Dynamics Simulation jobs near you
Infographic showing various Molecular Dynamics Simulation job openings in the United States as of September 2026, with employment types broken down into 90% Full Time, and 10% Part Time. Highlights an 92% In-person, and 8% Hybrid job distribution, with an average salary of $123,399 per year, or $59.3 per hour.

Research Scientist - Beckman Institute for Advanced Science and Technology

Urbana, IL

University of Illinois
Colleges, Universities, and Professional Schools • 5 - 10K employees
Learn more about University of Illinoisexternal

Full-time

Posted 18 days ago

Job description

Duties & Responsibilities
  • Set up and perform simulations and analyses. Set up and perform molecular dynamics simulations of membrane transporters and other membrane associated systems alongside the collaborating experimental labs. Simulate and analyze membrane proteins involved in transport of neurotransmitters in the brain. Perform docking studies of small molecules in search of effective inhibitors for the protein that can be tested experimentally.
  • Assist the group systems administration team in handling computers with a variety of architectures and operating systems. Install new machines in the physical space and add them to queues. Upgrade software and debug computer issues.
  • Coordinate training and outreach activities. Attend and coordinate activities such as the Beckman Open House, staff the hands-on sessions in annual workshops and provide 3D demos to visitors.
  • Use the results of the simulations to prepare manuscripts for submission to scientific journals.
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About University of Illinois

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The University of Illinois, located in Urbana, Illinois, US, is a prominent entity in the higher education sector. Operating its official functions through its website uillinois.edu, the institution provides a range of educational programs and services. The University was founded in 1867 and has since grown dramatically both in size and reputation. Its core values are embodied in its mission to enhance the lives of its students and citizens in the state, nation, and world through leadership in learning, discovery, engagement, and economic development. The university boasts several notable achievements including producing Nobel laureates and Pulitzer prize winners. It is renowned for its research programs and is known for significant advancements across various fields including engineering, science, and humanities.

Industry

Colleges, universities, and professional schools

Company size

5,001 - 10,000 Employees

Headquarters location

Urbana, IL, US

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