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Hourly 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 ...

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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How much do hourly molecular dynamics simulation jobs pay per year?

As of Aug 9, 2026, the average yearly pay for hourly molecular dynamics simulation in the United States is $80,687.00, according to ZipRecruiter salary data. Most workers in this role earn between $69,000.00 and $98,500.00 per year, depending on experience, location, and employer.

What is an hourly molecular dynamics simulation job?

Hourly molecular dynamics simulation jobs involve performing computer-based simulations to study the movements of atoms and molecules over time, typically for research in chemistry, biology, or materials science. Professionals in these roles use specialized software to model molecular systems and analyze their physical behaviors. The 'hourly' aspect means that these jobs are often contracted or freelance positions paid by the hour, rather than salaried roles. Such jobs can include tasks like setting up simulations, running computational experiments, and interpreting results for academic, industrial, or pharmaceutical projects.

What is the difference between Hourly Molecular Dynamics Simulation vs Hourly Computational Chemist?

AspectHourly Molecular Dynamics SimulationHourly Computational Chemist
Required CredentialsTypically requires a degree in chemistry, physics, or related field; experience with simulation softwareRequires a degree in chemistry, chemical engineering, or related; strong background in computational methods
Work EnvironmentLaboratory or research settings, often using specialized software for simulationsOffice or lab, focusing on modeling, data analysis, and software development
Employer & Industry UsageResearch institutions, pharmaceutical companies, materials science firmsPharmaceutical, chemical, and materials industries, research labs

While both roles involve computational work in chemistry, Hourly Molecular Dynamics Simulation focuses specifically on simulating molecular interactions over time, whereas Hourly Computational Chemist may encompass a broader range of modeling and data analysis tasks. The roles often overlap in skills and industry settings, but their specific focus differs.

What are some common challenges faced by professionals working in hourly molecular dynamics simulation roles?

Professionals in hourly molecular dynamics simulation roles often face challenges related to managing computational resources, meeting tight deadlines for simulation results, and communicating technical findings to interdisciplinary teams. Balancing multiple projects and adapting to rapidly changing research priorities is common, especially when supporting several clients or departments. Effective collaboration with experimentalists and other simulation specialists is also essential to ensure that models reflect real-world systems and project goals.

What are the key skills and qualifications needed to thrive as a molecular dynamics simulation specialist?

To thrive as a Molecular Dynamics Simulation Specialist, you need a strong background in physics, chemistry, or materials science along with experience in computational modeling and a relevant degree. Familiarity with simulation software such as GROMACS, LAMMPS, or AMBER, and proficiency in programming languages like Python or C++, are typically required. Attention to detail, problem-solving abilities, and effective communication skills help you interpret complex data and collaborate with interdisciplinary teams. These skills are crucial for producing accurate simulations, driving scientific discovery, and supporting research objectives.
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What cities are hiring for Hourly Molecular Dynamics Simulation jobs? Cities with the most Hourly Molecular Dynamics Simulation job openings:
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Hourly Molecular Dynamics Simulation jobs near you
Infographic showing various Hourly Molecular Dynamics Simulation job openings in the United States as of August 2026, with employment types broken down into 1% As Needed, 51% Full Time, 44% Part Time, 1% Temporary, and 3% Contract. Highlights an 99% Physical, and 1% Remote job distribution, with an average salary of $80,687 per year, or $38.8 per hour.

Computational Theoretical Chemist I

1910

Boston, MA

Full-time

Re-posted 14 days ago

Job description

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 

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