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Computational Chemistry Software Developer Jobs (NOW HIRING)

Redfish Recruiting

Computational Chemist

Chicago, IL · On-site +1

You'll work closely with our AI team and the front-end developers to connect the dots and make our ... and chemistry software packages - Familiarity with advances in generative chemistry - Bonus:

1910

Computational Theoretical Chemist II

Boston, MA

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 ...

1910

Computational Theoretical Chemist III

Boston, MA · On-site

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 ...

Staffed4U

Chemical Data Analyst

Chantilly, VA · On-site +1

Experience using computational chemistry software, chemistry toolkits, or mass spectrometry analysis tools. * Understanding of chemical structure databases, compound libraries, and chemical data ...

1910

Computational Theoretical Chemist I

Boston, MA

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 ...

1910

Computational Theoretical Chemist II

Boston, MA

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 ...

1910

Computational Theoretical Chemist I

Boston, MA · On-site

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 ...

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Computational Chemistry Software Developer information

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$48K

$111.8K

$166K

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

As of Aug 31, 2026, the average yearly pay for computational chemistry software developer in the United States is $111,845.00, according to ZipRecruiter salary data. Most workers in this role earn between $90,000.00 and $130,000.00 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.

More about Computational Chemistry Software Developer jobs

What cities are hiring for Computational Chemistry Software Developer jobs?

Cities with the most Computational Chemistry Software Developer job openings:

What states have the most Computational Chemistry Software Developer jobs?

States with the most job openings for Computational Chemistry Software Developer jobs include:

What job categories do people searching Computational Chemistry Software Developer jobs look for?

The top searched job categories for Computational Chemistry Software Developer jobs are:

Computational Chemistry Software Developer jobs near you
Infographic showing various Computational Chemistry Software Developer job openings in the United States as of August 2026, with employment types broken down into 89% Full Time, 8% Part Time, and 3% Contract. Highlights an 88% Physical, 3% Hybrid, and 9% Remote job distribution, with an average salary of $111,845 per year, or $53.8 per hour.

Computational Chemist

Chicago, IL • On-site, Remote

Redfish Recruiting
See more jobs at Redfish Recruitingexternal

Full-time

Re-posted 15 days ago

Job description

Computational Chemist / Cheminformatician: Help steer the development of our tool to make it maximally useful to industrial chemists and regulators. You'll work closely with our AI team and the front-end developers to connect the dots and make our solutions more and more powerful. Down the line, you'll build out a team to use our tool to generate non-toxic replacements for known-toxic compounds.
Responsibilities:
- Provide expert feedback on chemical predictions and tool functionality
- Collaborate with AI team to improve model performance on chemical tasks
- Incorporate feedback from chemists, toxicologists, and regulators
- Identify new chemistry functions for our toolset
- Help us build and staff a computational chemistry lab for the development of safer materials
Skills:
- 5+ years experience in computational chemistry/cheminformatics
- Strong background in chemical R&D
- Proficiency in Python and chemistry software packages
- Familiarity with advances in generative chemistry
- Bonus: Experience with green chemistry, toxicology, chemical hazard assessment, and/or regulatory frameworks

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