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Entry Level Molecular Dynamics Simulation Jobs (NOW HIRING)

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 ...

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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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 Jul 15, 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 cities are hiring for Entry Level Molecular Dynamics Simulation jobs? Cities with the most Entry Level Molecular Dynamics Simulation job openings:
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 July 2026, with employment types broken down into 83% Full Time, 16% Part Time, and 1% Contract. Highlights an 80% Physical, 3% Hybrid, and 17% Remote job distribution, with an average salary of $123,399 per year, or $59.3 per hour.

Computational Theoretical Chemist I

1910

Boston, MA • On-site

Full-time

PTO

Re-posted 20 days ago

Job description

Company Overview

We are the only AI-native biotech, pioneering small and large molecule therapeutics discovery by integrating massive multimodal data, frontier AI models, and high-throughput lab automation into an infrastructure for AI-enabled drug discovery.

We hire top 1% talent to join our interdisciplinary team of scientists, engineers, researchers, operators, innovators, drug developers, business professionals, and technologists.

Join us to build the world's first AI infrastructure for tech-enabled drug discovery and to deliver a pipeline of diverse drug modalities for all major disease areas.

Computation is revolutionizing drug discovery. 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 heart of drug discovery, blending expertise in computational chemistry, structural biology, pharmacology, data science, and software engineering to develop drugs for previously undruggable targets.

Role Description

  • Own computational theoretical chemistry programs across therapeutic modalities, disease targets, and indications
  • Ensure effective collaboration with the Biology, and Medicinal Chemistry teams by providing key computational chemistry insights to aid in the Hit-to-Lead and Lead Optimization phases of drug discovery operations
  • Ensure effective collaboration with the ML Engineering and AI Research team by providing key computational chemistry insights to aid in the development of AI/ML models for drug discovery as well as the incorporation of those models into drug discovery operations
  • Teach key computational chemistry principles to your cross-disciplinary colleagues from Medicinal Chemistry, AI Research, Machine Learning Engineering, Cell Biology, and Pharmacology
  • Partner to improve 1910's existing process for progressing from computational hit to experimental hit to lead to drug candidate
  • Co-author provisional patents and peer-reviewed research papers
  • Validate a cellular hit in a clinically relevant animal model of disease
  • Update provisional patents with the animal model data
  • Nominate a lead candidate for progression into IND-enabling studies
  • Attend and present research at conferences and events related to computational modeling in drug discovery

Qualifications

  • Ph.D. in computational chemistry or related discipline
  • In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including both standard MD and enhanced sampling techniques such as metadynamics, umbrella sampling, and replica exchange MD, free energy simulations such as FEP and TI, and QM/MM methodologies for small and large molecular systems
  • Strong understanding of key concepts, including potential energy surfaces (PES), intermolecular and intramolecular forces/interactions, force fields, molecular properties, thermodynamic properties, solvation models (implicit/explicit), and conformational sampling
  • Proficiency in analyzing molecular properties such as solvation free energy, dipole moments, vibrational frequencies, electrostatic potential, charge distribution, and more
  • Deep knowledge of implicit and explicit solvent models, with extensive experience modeling solvent effects on molecular systems and chemical reactions in various environments
  • Extensive experience in using and troubleshooting software tools for QC calculations (e.g., ORCA, xTB, CREST, etc.), MD simulations (e.g., GROMACS, OpenMM, etc.), Drug Design Development Packages (e.g., EG, Schrodinger, MOE, CRESSET)
  • Experience working with HPC Clusters and cloud-based services like (e.g., Microsoft AZURE, AWS)
  • Ability to optimize computational simulation protocols for efficient resource usage
  • Proven experience working with small organic molecules and large biomolecular systems (e.g., peptides, proteins, etc.) for property prediction, conformational analysis, and structure-activity relationships (SAR)
  • Hands-on experience with Python and Bash scripting for automating workflows and data analysis
  • Familiarity with cheminformatics toolkits such as RDKit for molecular property prediction and data management
  • Basic knowledge of machine learning (ML) techniques applied to molecular property prediction, virtual screening, and related tasks
  • Strong desire to collaborate with AI scientists, data scientists, medicinal chemists, and biologists to interpret computational results and guide experimental design
  • Clear and effective communication of complex scientific ideas through reports, presentations, and publications

Nice to Haves

  • Relevant industry experience via internship and co-op
  • Publication records in computational chemistry related to drug discovery

#LI-Onsite

Diversity and Inclusion (1910's Promise)

At 1910, we believe that a diverse, equitable, and inclusive workplace furthers relevance, resilience, and longevity. We encourage people from all backgrounds, ages, abilities, and experiences to apply. 1910 is proud to be an equal-opportunity workplace and is an affirmative action employer. We are committed to equal employment opportunity regardless of race, color, ancestry, religion, sex, national origin, sexual orientation, age, citizenship, marital status, disability, gender identity, or Veteran status. If, due to a disability, you need an accommodation during any part of the interview process, please let your recruiter know. While 1910 supports visa sponsorship, sponsorship opportunities may be limited to certain roles and skills.

Benefits and Perks

  • Competitive compensation package
  • Above market benefits
  • Generous vacation and parental leave
  • Super cool team building activities
  • Great colleagues