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Computational Chemistry Software Developer Jobs in Raleigh, NC

Duke University

Postdoctoral Associate

Durham, NC · On-site

This postdoctoral research position focuses on applying AI, agentic systems, and software engineering to computational immunology as part of the NIH/NIAID-funded Multiscale Immune System Modeling ...

Duke University

Postdoctoral Associate

Durham, NC · On-site

This postdoctoral research position focuses on applying AI, agentic systems, and software engineering to computational immunology as part of the NIH/NIAID-funded Multiscale Immune System Modeling ...

Duke University

Postdoctoral Associate

Durham, NC · On-site

Build Transformative Computational Solutions * Bridge computer engineering, machine learning, and translational biomedical science. * Develop modular software tools, simulation frameworks, and ...

NCSU

Research Engineer

Raleigh, NC · On-site

Computational Modeling and Simulation: Formulate and execute reactor core and system simulations ... Knowledge of analytical chemistry, chemical safety and hygiene, and/or radiochemistry are ...

Arclin

Product Development Chemist

Moncure, NC · On-site

Required Qualifications * Bachelors of Science in Chemistry or related field * 2-3 years of ... Basic understanding of engineering processes used in resin production.

Arclin

Product Development Chemist

Moncure, NC · On-site

Required Qualifications * Bachelors of Science in Chemistry or related field * 2-3 years of ... Proficiency in the use of computer software (MS Office, Statistical analysis, etc.) * Strong ...

Teledyne

Research Scientist

Durham, NC · On-site

... neuroscience, chemistry, biomedical engineering, and mechanical engineering. What You'll Do ... Support hardware/software integration, testing, and evaluation of applied technologies * Contribute ...

Teledyne FLIR LLC

Research Scientist

Durham, NC · On-site

... neuroscience, chemistry, biomedical engineering, and mechanical engineering. What You'll Do ... Support hardware/software integration, testing, and evaluation of applied technologies * Contribute ...

Varsity Tutors

Computer Programming Tutor

Durham, NC · Remote

$18 - $40/hr

Ability to explain computational thinking, abstraction, iteration, recursion, and software development life cycle while preparing students for computer science coursework and software engineering ...

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All JobsComputational Chemistry Software Developer JobsComputational Chemistry Software Developer Jobs in Raleigh, NC

Computational Chemistry Software Developer information

See Raleigh, NC salary details

$46.7K

$108.7K

$161.4K

How much do computational chemistry software developer jobs pay per year?

As of Sep 5, 2026, the average yearly pay for computational chemistry software developer in Raleigh, NC is $108,723.00, according to ZipRecruiter salary data. Most workers in this role earn between $87,500.00 and $126,400.00 per year, depending on experience, location, and employer.

What is a computational chemistry software developer?

Computational Chemistry Software Developers are professionals who design, build, and maintain software tools used for modeling and simulating chemical systems. They combine expertise in chemistry, computer science, and mathematics to create programs that help researchers understand molecular structures, reactions, and properties. These developers work closely with scientists to implement algorithms, optimize code performance, and ensure software usability for various computational chemistry applications. Their work supports advancements in fields like drug discovery, materials science, and chemical engineering.

What are the key skills and qualifications needed to thrive as a computational chemistry software developer?

To thrive as a Computational Chemistry Software Developer, you need a strong background in computational chemistry, programming (particularly in languages like Python, C++, or Fortran), and a relevant degree in chemistry, physics, or computer science. Familiarity with molecular modeling packages, high-performance computing environments, and version control systems such as Git is typically required. Critical thinking, teamwork, and effective communication are crucial soft skills for collaborating with interdisciplinary teams and translating scientific requirements into robust software solutions. These skills and qualifications are vital for developing reliable, efficient software tools that advance chemical research and innovation.

What are some common challenges faced by computational chemistry software developers when integrating new algorithms into existing software platforms?

Computational Chemistry Software Developers often encounter challenges when integrating new algorithms, such as ensuring compatibility with legacy code, maintaining software performance, and validating scientific accuracy. Balancing the need for cutting-edge features with stability and user-friendliness can be complex, especially in collaborative, multidisciplinary teams. Regular communication with chemists and end-users is crucial to understand requirements and to troubleshoot issues that may arise during implementation.

What is the difference between Computational Chemistry Software Developer vs Computational Chemist?

AspectComputational Chemistry Software DeveloperComputational Chemist
Required CredentialsBachelor's or Master's in Chemistry, Computer Science, or related fieldBachelor's or Master's in Chemistry, Chemical Engineering, or related field
Work EnvironmentSoftware development teams, research labs, tech companiesResearch labs, academic institutions, pharmaceutical companies
Employer & Industry UsageTech firms, software companies, scientific research organizationsPharmaceuticals, academia, chemical industries
Common Search & ComparisonYesYes

While both roles involve chemistry and computational skills, Computational Chemistry Software Developers focus on creating and maintaining software tools used by chemists, whereas Computational Chemists primarily conduct research and simulations to understand chemical phenomena. The roles often overlap in skills but differ in daily tasks and focus areas.

What are popular job titles related to Computational Chemistry Software Developer jobs in Raleigh, NC?

For Computational Chemistry Software Developer jobs in Raleigh, NC, the most frequently searched job titles are:

What job categories do people searching Computational Chemistry Software Developer jobs in Raleigh, NC look for?

The top searched job categories for Computational Chemistry Software Developer jobs in Raleigh, NC are:

What cities near Raleigh, NC are hiring for Computational Chemistry Software Developer jobs?

Cities near Raleigh, NC with the most Computational Chemistry Software Developer job openings:

Computational Chemistry Software Developer jobs near you

Postdoctoral Associate

Duke University

Durham, NC • On-site

Full-time

Medical, Retirement, PTO

Re-posted 9 days ago

Duke University rating

6.7

Company rating: 6.7 out of 10

Based on 55 frontline employees who took The Breakroom Quiz

491st of 630 rated colleges and universities

Job description

School of Medicine Established in 1930, Duke University School of Medicine is the youngest of the nation's top medical schools. Ranked sixth among medical schools in the nation, the School takes pride in being an inclusive community of outstanding learners, investigators, clinicians, and staff where interdisciplinary collaboration is embraced and great ideas accelerate translation of fundamental scientific discoveries to improve human health locally and around the globe. Composed of more than 2,600 faculty physicians and researchers, nearly 2,000 students, and more than 6,200 staff, the Duke University School of Medicine along with the Duke University School of Nursing, and Duke University Health System comprise Duke Health, a world-class academic medical center. The Health System encompasses Duke University Hospital, Duke Regional Hospital, Duke Raleigh Hospital, Duke Health Integrated Practice, Duke Primary Care, Duke Home Care and Hospice, Duke Health and Wellness, and multiple affiliations.

Be You.

The Department of Surgery at Duke University is seeking a qualified Postdoctoral Associate. This postdoctoral research position focuses on applying AI, agentic systems, and software engineering to computational immunology as part of the NIH/NIAID-funded Multiscale Immune System Modeling (MISM) Center. The postdoctoral associate will contribute to and participate in meetings, workshops, trainings, conference and code reviews; prepare and give presentations on results of the research at conferences; lead and participate in drafting scientific papers reporting results of the research for publication in scientific journals; perform other duties as requested or required to support the work of the research project.

Minimum Requirements:

Ph.D. or equivalent doctorate (e.g. Sc.D., M.D., D.V.M.)

Preferred Qualifications:.

  • PhD in one of these fields: Computer Science, Data Science, Biomedical Informatics, Computational Biology, Information Science or a related field.
  • Experience in at least one of the following fields: Agentic AI, Large Language Models, Artificial Intelligence, Biomedical Ontologies, Biomedical Knowledge Graphs, Computational Biology, Bioinformatics, Biomedical Informatics or a related field.
  • Programming experience in a language such as Python or R.
  • Experience working in a cloud environment such as Microsoft Azure.
  • Experience in writing grant proposals and scientific publications.
  • Strong communication, interpersonal, and problem-solving skills.
  • Working knowledge of Unix based operating systems and git version control.

Other Requirements:

This position is onsite. The work is performed on-site or at a designated assignment location.

Be Bold.

The candidate will work closely with lab members including postdoctoral fellows, graduate students, research technicians, and is expected to independently perform daily activities which include, but may not be limited to:

  • Develop AI agentic systems that can automatically extract and generate metadata for computational models from sources such as:
  • Code repositories
  • Research papers and theses
  • Model-related websites
  • Other linked sources discovered by the AI agents
  • Map the generated metadata to established ontologies and Common Data Elements where possible.
  • When models have associated code, automatically create containerized, executable versions of the models, including required sample data.
  • Develop software in a cloud-based environment and contribute to the MISM Model and Data Sharing portal.
  • Work collaboratively with graduate students, postdocs, software engineers, faculty, and senior researchers from Duke University and UNC Chapel Hill.
  • Participate in research meetings, workshops, trainings, conferences, and code reviews.
  • Present research findings at conferences and write/publish scientific papers.
  • Use the position to develop an independent research program and career trajectory

Choose Duke.

Join our award-winning team and be part of an inclusive culture that is committed to providing outstanding patient care, training tomorrow's leaders, and conducting innovative research. You'll also benefit from Duke's competitive benefits package, including health insurance plans, generous paid time off, retirement programs with employer contributions, tuition assistance for employees and their children, and more.

Screening continues until the position is filled.


Duke is an Equal Opportunity Employer committed to providing employment opportunity without regard to an individual's age, color, disability, gender, gender expression, gender identity, genetic information, national origin, race, religion, sex (including pregnancy and pregnancy related conditions), sexual orientation or military status.


Duke aspires to create a community built on collaboration, innovation, creativity, and belonging. Our collective success depends on the robust exchange of ideas-an exchange that is best when the rich diversity of our perspectives, backgrounds, and experiences flourishes. To achieve this exchange, it is essential that all members of the community feel secure and welcome, that the contributions of all individuals are respected, and that all voices are heard. All members of our community have a responsibility to uphold these values.


Essential Physical Job Functions:

Certain jobs at Duke University and Duke University Health System may include essential job functions that require specific physical and/or mental abilities. Additional information and provision for requests for reasonable accommodation will be provided by each hiring department.


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About Duke University

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Duke is regarded as one of America's leading research universities. Located in Durham, North Carolina, Duke is positioned in the heart of the Research Triangle, which is ranked annually as one of the best places in the country to work and live. Duke has more than 15,000 students who study and conduct research in its 10 undergraduate, graduate, and professional schools. With about 40,000 employees, Duke is the third largest private employer in North Carolina, and it now has international programs in more than 150 countries.

Industry

Colleges, universities, and professional schools and hospitals

Company size

10,000+ Employees

Headquarters location

Durham, NC, US

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