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Entry Level Molecular Dynamics Simulation Jobs (NOW HIRING)

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 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 ...

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 ...

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 ...

UNC-Chapel Hill

Open Rank

Chapel Hill, NC

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

1910

Computational Theoretical Chemist I

Boston, MA

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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Entry Level Molecular Dynamics Simulation information

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$39K

$123.4K

$190.5K

How much do entry level molecular dynamics simulation jobs pay per year?

As of Jun 25, 2026, the average yearly pay for entry level 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 the difference between Entry Level Molecular Dynamics Simulation vs Entry Level Computational Chemist?

AspectEntry Level Molecular Dynamics SimulationEntry Level Computational Chemist
Required CredentialsBachelor's in Chemistry, Physics, or related field; basic knowledge of simulation softwareBachelor's in Chemistry, Chemical Engineering, or related; familiarity with computational tools
Work EnvironmentResearch labs, academic institutions, industry R&DResearch labs, pharmaceutical companies, academic settings
Industry UsageMaterial science, biochemistry, pharmaceuticalsDrug discovery, materials research, chemical analysis

Both roles involve computational work in chemistry-related fields, but Molecular Dynamics Simulation focuses specifically on simulating molecular interactions over time, while Computational Chemists may perform a broader range of modeling and analysis tasks. The choice depends on your interest in dynamic simulations versus general computational chemistry applications.

What are the typical day-to-day tasks for someone in an entry-level molecular dynamics simulation role?

In an entry-level molecular dynamics simulation position, you can expect to spend much of your day setting up and running computational experiments, analyzing simulation data, and troubleshooting issues with simulation software. You'll likely collaborate closely with more senior researchers, computational scientists, and sometimes experimentalists to ensure your simulations align with project goals. Documentation and reporting of your findings are also important, as is staying updated on new methodologies and tools in the field. Over time, you'll gain opportunities to contribute to research publications and take on more complex simulation projects.

What are entry level molecular dynamics simulation jobs?

Entry level molecular dynamics simulation jobs involve using computational methods to model the physical movements of atoms and molecules. These positions are typically suitable for recent graduates or those new to the field, and may include tasks such as setting up simulations, analyzing data, and assisting with research projects in fields like chemistry, biology, or materials science. Entry level roles often require a background in a relevant scientific discipline, familiarity with simulation software, and basic programming skills. These jobs provide a foundation for gaining expertise in computational research and can lead to more advanced positions in academia or industry.

What are the key skills and qualifications needed to thrive as an Entry Level Molecular Dynamics Simulation professional, and why are they important?

To thrive as an Entry Level Molecular Dynamics Simulation professional, you need a solid background in physics, chemistry, or materials science, often supported by a relevant bachelor's or master's degree. Familiarity with simulation software such as GROMACS, LAMMPS, or AMBER, as well as proficiency in programming languages like Python or C++, is typically required. Analytical thinking, attention to detail, and strong problem-solving abilities are crucial soft skills that set candidates apart. These combined skills ensure accurate simulation results, effective troubleshooting, and meaningful scientific insights in research or industrial applications.
More about Entry Level Molecular Dynamics Simulation jobs
What are the most commonly searched types of Molecular Dynamics Simulation jobs? The most popular types of Molecular Dynamics Simulation jobs are:
What job categories do people searching Entry Level Molecular Dynamics Simulation jobs look for? The top searched job categories for Entry Level Molecular Dynamics Simulation jobs are:
Entry Level Molecular Dynamics Simulation jobs near you
Infographic showing various Entry Level Molecular Dynamics Simulation job openings in the United States as of June 2026, with employment types broken down into 3% Locum Tenens, 72% Full Time, 24% Part Time, and 1% Contract. Highlights an 96% Physical, 1% Hybrid, and 3% Remote job distribution, with an average salary of $123,399 per year, or $59.3 per hour.

Research Scientist I/II, Statistical Mechanics and Dynamics

Lila Sciences

Cambridge, MA

Other

Posted 28 days ago

Job description

Your Impact at LILA

Your role in our Physical Sciences division will focus on designing and implementing state-of-the-art simulation approaches to model transport, kinetics, rare events, and reaction networks, and integrating them with AI-driven platforms for materials discovery. Your work will be integral to our efforts in predicting, designing, and controlling the behavior of complex materials and molecular systems, and their acceleration via agentic AI. You will partner with diverse teams at Lila, including machine learning experts working on scientific superintelligence and materials science experts performing real-world experiments.

What You'll Be Building

  • Develop and extend molecular dynamics and Monte Carlo algorithms to capture rare events, non-equilibrium processes, transport phenomena, and mapping complex reaction networks.
  • Build scalable simulation workflows that integrate statistical mechanics methods with machine learned interatomic potentials and agentic AI frameworks.
  • Design methods for coupling dynamics simulations with experimental observables to enable closed-loop verification and discovery with automated labs.
  • Collaborate with computational scientists, machine learning experts, and platform engineers to advance the fidelity and scalability of simulation-driven materials discovery.
  • Establish reproducible, modular software pipelines for statistical mechanics and dynamics simulations that can be deployed on HPC and cloud-based infrastructure.

What You'll Need to Succeed

  • PhD or equivalent research/industry experience in Physics, Chemistry, Chemical Engineering, Mechanical Engineering, Applied Mathematics, or related fields.
  • Strong background in statistical mechanics, free energy calculations, reaction mapping, non-equilibrium dynamics, and rare-event sampling.
  • Demonstrated expertise with molecular dynamics, Monte Carlo, and/or kinetic simulation software and frameworks (LAMMPS, GROMACS, OpenMM, HOOMD, etc.).
  • Solid programming skills and experience with scientific computing (Python, C/C++, MPI, CUDA, etc.).
  • Experience running and automating simulations on HPC and/or cloud environments at scale.

Bonus Points For

  • Strong publication record applying advanced statistical mechanics or dynamics simulations to molecular and materials systems, including but not limited to molecular/biomolecular systems and solid-state materials and interfaces.
  • Prior work in coupling dynamics simulations with data-driven, AI-based, and/or agentic frameworks.
  • Good familiarity with machine learning frameworks (PyTorch, JAX, TensorFlow, etc.)
  • Prior experience working with machine learned interatomic potentials, including model training, fine-tuning, and data generation
  • Worked closely with experimental teams to extract and corroborate experimental observables from dynamics simulations

Apply