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Molecular Dynamics Simulation Jobs (NOW HIRING)

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 ...

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 ...

Battelle

Computational Biologist

Columbus, OH · On-site

Molecular dynamics simulations and structure based optimization * Integration of AI/ML tools for protein design and optimization * Development and maintenance of reproducible computational protein ...

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Molecular Dynamics Simulation information

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$123.4K

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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.

ML Researcher | Molecular Dynamics

StaffRight Associates, LLC

Manhattan, NY • Hybrid

$300K - $900K/yr

Other

Posted 3 days ago

Job description

Preface

The architectural integrity of global investment and technology research relies on the seamless convergence of Machine Learning and rigorous computational execution. Within this domain, where the synthesis of complex data and high-performance systems is the primary objective, the necessity for first-principles mastery extends beyond the laboratory and into the operational nucleus of the organization. StaffRight Associates is seeking an elite professional to join the Machine Learning Research and Engineering team at a world-class firm dedicated to the advancement of computational excellence. This role demands a candidate who possesses the intellectual pedigree required to navigate the complex challenges of a research-intensive environment. By bridging specialized technical awareness with proactive problem-solving, the successful candidate will ensure the structural alignment of the firm’s strategic mission with its technical execution.

The Mission

StaffRight Associates is recruiting for a Machine Learning Researcher / Engineer to serve as a vital catalyst within a premier organization. The mission is to decouple systemic friction from analytical progress, allowing the firm’s leadership to maintain a singular focus on the acceleration of Biomolecular Simulation, Drug Discovery, and Computational Biophysics. You will be tasked with the sophisticated management of Deep Learning Architecture and Predictive Modeling, transforming abstract organizational needs into formalized, actionable results. This role requires a high degree of technical literacy to effectively support a team leveraging proprietary architectures and sophisticated algorithms to revolutionize Therapeutic Discovery and Molecular Biology.

Core Technical Objectives

  • Orchestrate Systemic Workflows: Formalize and execute complex protocols and high-stakes technical workflows to ensure continuous operational flow for the Machine Learning Research group.

  • Synthesize Complex Data: Conduct ad hoc technical and market research projects, distilling multifaceted information into coherent frameworks (such as neural networks that improve the accuracy of quantum chemistry models) that support strategic decision-making.

  • Optimize Operational Frameworks: Validate and process intricate documentation and technical requirements with meticulous attention to detail and systemic accuracy.

  • Engineer Multi-Project Solutions: Independently manage a diverse portfolio of concurrent projects, applying a proactive Goal-Execution-Mapping (GEM) approach to solve emergent bottlenecks.

  • Facilitate Elite Communication: Serve as a discreet and articulate interface between the technical committee and internal/external stakeholders, maintaining the highest standards of professional integrity.

Candidate DNA

  • Architectural Philosophy: A mindset rooted in efficiency and resilience, with the ability to navigate a hybrid, high-pressure environment without supervision.

  • Resourceful Problem-Solving: A proven track record of autonomous execution, demonstrating the ability to anticipate systemic bottlenecks before they impact the broader workflow.

  • Communication Precision: Exceptional interpersonal skills characterized by clarity, discretion, and the ability to interact with elite scientific and business minds.

  • Functional Versatility: A generalist mindset capable of pivoting between rigorous execution and technical inquiry within a high-performance ecosystem.

Academic & Research Pedigree

  • Educational Foundation: An advanced degree is preferred; Masters - PhD, ideally within a STEM discipline or a related field that provides a foundation for understanding Machine Learning Frameworks and Computational Sciences.

  • Domain Expertise: Prior professional engagement within high-performance computing, quantitative finance, or advanced technology sectors is highly advantageous. Demonstrated expertise in developing deep learning techniques and strong Python programming skills are required.

  • Quantitative Literacy: Comfort with the mathematical and operational rigor inherent in a firm focused on supercomputing, specialized hardware architectures and high-speed data processing.

Compensation & Benefits

  • Annual Base Salary: $300,000–$900,000 (determined based on the nature and extent of prior experience and educational background).

  • Variable Compensation: Sign-on and year-end bonuses.

  • Additional Provisions: Generous benefits package including relocation and immigration assistance.

  • Work Structure: A hybrid work schedule (in-office Tuesday through Thursday, with the option of working from home on Monday and Friday).

Partnering with StaffRight Associates

At StaffRight Associates, we operate at the intersection of technical synthesis and structural alignment. We don’t just match resumes to keywords; we map your engineering DNA, your architectural philosophy, and your approach to system resilience to the most sophisticated STEM challenges in the industry.

When you partner with us, you are engaging with an elite team that speaks your language and understands the nuances of high-stakes innovation. We are committed to placing elite talent where their technical contributions drive systemic impact.

Apply