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Computational Chemistry Software Developer Jobs (NOW HIRING)

Topos Bio

Computational Chemist

San Francisco, CA · On-site

Engineer and optimize data pipelines that handle large-scale molecular simulations and structure ... Stay up to date with the latest research and breakthroughs in computational chemistry, generative ...

Varsity Tutors

Physical Chemistry Tutor

Trenton, NJ · Remote

$40/hr

Adapts instruction using computational chemistry software, worked derivations, and visual quantum models to support chemistry majors at the advanced undergraduate level. * Effective Teaching Methods:

Varsity Tutors

Physical Chemistry Tutor

Atlanta, GA · Remote

$40/hr

Adapts instruction using computational chemistry software, worked derivations, and visual quantum models to support chemistry majors at the advanced undergraduate level. * Effective Teaching Methods:

Varsity Tutors

Physical Chemistry Tutor

SD · Remote

$40/hr

Adapts instruction using computational chemistry software, worked derivations, and visual quantum models to support chemistry majors at the advanced undergraduate level. * Effective Teaching Methods:

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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 Jun 9, 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 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 Computational Chemistry Software Developers?

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, and why are they important?

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.
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Computational Chemistry Software Developer jobs near you

Computational Chemist

Topos Bio

San Francisco, CA • On-site

Full-time

Posted 27 days ago

Job description

Topos Bio
At Topos Bio, we're pioneering drug discovery for intrinsically disordered proteins-targets that have eluded conventional approaches in neurodegeneration, oncology, and cardiometabolic disease.
We're seeking a Computational Chemist to help generate novel molecules for a variety of targets and collaborate closely with AI researchers and experimental scientists.
What you will do
  • Develop scalable workflows to generate and screen thousands of potential drug candidates
  • Design and run molecular dynamics simulations, applying enhanced sampling methods to characterize protein-ligand binding and conformational dynamics
  • Engineer and optimize data pipelines that handle large-scale molecular simulations and structure-based predictions
  • Build and optimize cheminformatics pipelines for compound filtering, property prediction, fingerprint-based similarity search, and chemical space analysis
  • Collaborate with AI researchers to incorporate simulation data into model training and inference pipelines
  • Bridge scientific rigor with practical results, ensuring computational protocols are both accurate and efficient
  • Communicate technical nuances to cross-functional teams, fostering a shared understanding of capabilities and limitations
  • Stay up to date with the latest research and breakthroughs in computational chemistry, generative models, and molecular simulation
  • Lead external scientific presentations to pharmaceutical partners; Communicate the team's computational approaches for both technical audiences and business partners
What we are looking for
  • PhD in Computational Biophysics, Computational Chemistry, or a related field
  • Experience with molecular modeling, simulation, and generative drug design
  • Proficiency with common computational biophysics software (e.g. AMBER, GROMACS, OpenMM, PLUMED, Schrödinger, OpenEye)
  • Strong background in cheminformatics: molecular fingerprints, QSAR/QSPR, property prediction, scaffold analysis, cheminformatics libraries (e.g., RDKit, OpenBabel)
  • Expert coding in at least one language (Python preferred)
  • Familiarity with HPC cluster or cloud computing environments, containerization, and workflow orchestration
  • Strong communication skills, with the ability to present complex ideas in clear terms
Preferred
  • Experience integrating machine learning techniques for molecular generation
  • Background in quantum chemistry methods (DFT, ab initio) and its application to biomolecular systems
  • Exposure to early-stage drug discovery programs, from target identification to lead optimization

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