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Computational Chemistry Jobs (NOW HIRING)

1910

Computational Theoretical Chemist I

Boston, MA

Own computational theoretical chemistry programs across therapeutic modalities, disease targets, and indications * Ensure effective collaboration with the Biology, and Medicinal Chemistry teams by ...

1910

Computational Theoretical Chemist I

Boston, MA

Own computational theoretical chemistry programs across therapeutic modalities, disease targets, and indications * Ensure effective collaboration with the Biology, and Medicinal Chemistry teams by ...

Apply Early

1910

Computational Theoretical Chemist II

Boston, MA · On-site

Own computational chemistry programs across therapeutic modalities, disease targets, and indications * Ensure effective collaboration with the Biology and Medicinal Chemistry teams by providing key ...

Apply Early

1910

Computational Theoretical Chemist I

Boston, MA · On-site

Own computational theoretical chemistry programs across therapeutic modalities, disease targets, and indications * Ensure effective collaboration with the Biology, and Medicinal Chemistry teams by ...

1910

Computational Theoretical Chemist II

Boston, MA · On-site

Own computational chemistry programs across therapeutic modalities, disease targets, and indications * Ensure effective collaboration with the Biology and Medicinal Chemistry teams by providing key ...

Pfizer, Inc.

Senior Computational Chemist

La Jolla, CA · On-site

$106K - $176K/yr

MLCS supports medicinal chemistry and drug design teams by enabling data-driven decision making ... We are seeking a Senior Computational Chemist with a strong cheminformatics background and a proven ...

Pfizer

Senior Computational Chemist

La Jolla, CA · On-site +1

$106K - $176K/yr

MLCS supports medicinal chemistry and drug design teams by enabling data-driven decision making ... We are seeking a Senior Computational Chemist with a strong cheminformatics background and a proven ...

Eurofins

Computational Chemist

Saint Charles, MO · On-site +1

Given the expanding scope of the Drug Discovery Chemistry group's operations, the successful ... S/he will be a champion of promoting computational sciences as an integral part of Hit Finding ...

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Computational Chemistry information

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How much do computational chemistry jobs pay per hour?

As of Jul 4, 2026, the average hourly pay for computational chemistry in the United States is $22.26, according to ZipRecruiter salary data. Most workers in this role earn between $18.27 and $24.52 per hour, depending on experience, location, and employer.

What is the difference between Computational Chemistry vs Chemist?

AspectComputational ChemistryChemist
Required CredentialsTypically requires a PhD in Chemistry, Chemical Engineering, or related fieldOften requires a Bachelor's or Master's degree in Chemistry or related discipline
Work EnvironmentPrimarily research labs, computer-based work, and simulationsLaboratories, industrial settings, or fieldwork
Industry UsageUsed in pharmaceuticals, materials science, and academia for modeling and simulationsInvolved in experimental research, product development, and quality control

Computational Chemists focus on computer-based modeling and simulations to understand chemical phenomena, while Chemists often perform hands-on experiments and laboratory work. Both roles are essential in advancing chemical research but differ mainly in their methods and work environments.

What are some common challenges faced by computational chemists when collaborating with experimental teams?

Computational chemists often work closely with experimental chemists to design and interpret experiments, but one common challenge is ensuring clear communication about the limitations and accuracy of computational models. Translating complex simulation data into actionable insights for experimental teams can require extra effort, especially when addressing differences in terminology or expectations about timelines and results. Successful collaboration typically involves regular meetings, shared documentation, and a willingness to iterate on both computational predictions and experimental approaches.

Do I need a PhD to be a computational chemist?

A PhD is typically required for advanced roles in computational chemistry, especially those involving independent research or leadership. However, entry-level positions may be available to candidates with a master's degree or relevant experience in programming, chemistry, or related fields. Strong skills in computational tools and programming languages can also be important for success in this field.

Is computational chemistry a good career?

Computational chemistry is a viable career that involves using computer simulations and modeling to study chemical systems, often requiring skills in programming and chemistry. It offers opportunities in academia, industry, and research institutions, with a growing demand for expertise in software tools and data analysis. Job prospects depend on education level, experience, and specialization in areas like drug discovery or materials science.

What are the key skills and qualifications needed to thrive as a Computational Chemist, and why are they important?

To thrive as a Computational Chemist, you need a solid background in chemistry, physics, and mathematics, typically supported by an advanced degree (MSc or PhD) in chemistry or a related field. Proficiency in quantum chemistry software (such as Gaussian or VASP), programming languages (like Python or Fortran), and experience with high-performance computing systems are essential. Strong problem-solving skills, analytical thinking, and effective communication help you collaborate with interdisciplinary teams and convey complex findings. These skills and qualities are crucial for designing accurate simulations, interpreting data, and contributing valuable insights to research and development projects.

What do computational chemists do?

Computational chemists use computer simulations and modeling to study chemical structures, reactions, and properties. They develop algorithms and utilize software to predict molecular behavior, often working with tools like quantum mechanics and molecular dynamics. Their work supports drug discovery, materials design, and understanding chemical processes in various industries.

What is computational chemistry?

Computational chemistry is a branch of chemistry that uses computer simulation and mathematical models to study the structures, properties, and reactions of molecules. It allows scientists to predict the behavior of chemical systems by solving quantum mechanical and classical equations. This field plays a critical role in drug discovery, materials science, and understanding complex molecular interactions, often saving time and resources compared to experimental methods. Computational chemists use specialized software and high-performance computing to carry out their analyses and simulations.

Does computational chemistry pay well?

Computational chemistry professionals typically earn competitive salaries, especially with advanced degrees and experience in programming, modeling, and software tools. Salaries vary by industry, location, and level of expertise but generally align with other scientific research roles, with higher pay often available in pharmaceuticals, materials science, and academia.

What Is Computational Chemistry?

Computational chemistry is a subdiscipline of chemistry, and it involves using computer simulation methods to analyze chemical compounds, molecules, and other problems in chemistry. Computational chemistry is necessary for solving complex problems in chemistry that do not have analytical solutions and require the use of powerful computing. Computational chemistry has many applications, and it is very common in pharmaceutical production and research where physicists, chemists, and other clinical researchers need to predict the properties of particular chemical reactions.

More about Computational Chemistry jobs
What cities are hiring for Computational Chemistry jobs? Cities with the most Computational Chemistry job openings:
What are the most commonly searched types of Computational Chemistry jobs? The most popular types of Computational Chemistry jobs are:
What states have the most Computational Chemistry jobs? States with the most job openings for Computational Chemistry jobs include:
What job categories do people searching Computational Chemistry jobs look for? The top searched job categories for Computational Chemistry jobs are:
Computational Chemistry jobs near you
Infographic showing various Computational Chemistry job openings in the United States as of June 2026, with employment types broken down into 54% Full Time, 39% Part Time, 1% Temporary, and 6% Contract. Highlights an 69% Physical, 1% Hybrid, and 30% Remote job distribution, with an average salary of $46,292 per year, or $22.3 per hour.
Research Investigator, Computational Chemistry

Research Investigator, Computational Chemistry

Cogent Biosciences

Boulder, CO • On-site

$210K/yr

Full-time

Medical, Dental, Vision, Retirement, PTO

Posted 5 days ago

Job description

Who We Are:
Cogent Biosciences is a publicly traded biotechnology company focused on developing novel precision therapies to treat a broad range of patients with unmet medical needs. Cogent's lead program, bezuclastinib, is designed to selectively and potently inhibit exon 17 mutations found within the KIT receptor tyrosine kinase, including KIT D816V. KIT D816V is responsible for driving a rare and serious condition called Systemic Mastocytosis, and exon 17 mutations are also found in patients with gastrointestinal stromal tumors (GIST), a type of cancer with strong dependence on oncogenic KIT signaling. Bezuclastinib has exhibited promising initial data across all three trials: APEX in AdvSM, SUMMIT in NonAdvSM, and PEAK in GIST, including an encouraging safety profile across 600+ patients in single-agent and combination dosing.
The Role:
We are seeking an Experienced Computational Chemist who thrives at the intersection of molecular modeling, data-driven decision making, and innovative drug design. In this role, you will directly influence discovery programs by generating actionable structure-based insights, developing predictive models, and partnering with multidisciplinary teams to guide molecular design from hits to optimized leads. This is a full-time, on-site position based at our R&D facility in Boulder, Colorado.
Responsibilities:
  • Apply structure-based and ligand-based drug design methods-including docking, protein modeling, and a range of computational techniques-to support projects from hit discovery through lead optimization.
  • Collaborate with project team members, engaging them in iterative structure-based drug design cycles to generate hypotheses, evaluate targets, triage hits, and guide SAR exploration.
  • Present modeling insights clearly and effectively to cross-functional project teams, ensuring data is interpreted in the right context.
  • Develop, refine, and maintain robust computational workflows on HPC Linux environments, enabling scalable execution of large-scale simulations.
  • Train and mentor colleagues on computational chemistry tools, cheminformatics standards, data formats, and key workflow practices.

Qualifications:
  • Ph.D. in Computational Chemistry or a related field, with 10 years of relevant industrial experience.
  • Expertise in structure-based design, docking, virtual screening, pharmacophore modeling, and other computational approaches for lead optimization.
  • Expertise in MOE modeling software, with working knowledge of other commercial and open-source computational chemistry platforms preferred.
  • Strong hands-on experience with cheminformatics platforms and tools, including Spotfire.
  • Strong programming skills with experience in building custom scripts or automated pipelines, is a plus.
  • Proficiency in Linux/UNIX, shell scripting, and HPC frameworks (e.g., SLURM, LSF, PBS/Torque).
  • Experience optimizing large computational workloads on cluster or cloud infrastructure.
  • Familiarity with molecular representations and cheminformatics standards (SMILES, SDF, descriptors, fragment-based encodings).
  • A solid publication record and excellent scientific communication skills.
  • Proven effectiveness working within cross-functional, data-driven scientific teams.

Salary Range:
$180k - $210k USD
Target Bonus: 15%
Exact compensation will vary based on skills, experience, and location.
Our Locations
Waltham, MA: Our headquarters is located in the Greater Boston life sciences community, with an open, collaborative office environment designed to support teamwork and connection. Employees benefit from convenient on-site amenities, including free on-site parking and gym facilities in the building.
Boulder, CO: Our Boulder location is home to Cogent's discovery research organization and a key scientific hub with strong leadership based on site. Situated in the greater Denver-Boulder biopharmaceutical corridor, this office plays a central role in advancing our discovery efforts and pipeline.
Our Offer To You
At Cogent Biosciences, we offer a competitive salary, bonus, and ongoing stock awards, alongside a benefits package that sets us apart. We cover 100% of medical, dental, and vision premiums for you and your family, and help reduce out-of-pocket costs by funding up to 75% of in-network deductibles. Our benefits also include a 401(k) match with immediate vesting, generous paid time off, 12 weeks of fully paid parental leave, paid family and medical leave for all employees regardless of location, and company-paid short-term disability coverage for up to 20 weeks. Additional perks like wellness programs, tuition reimbursement, and inclusive family-forming support help you thrive at work and beyond.
We are proud to be an Equal Opportunity Employer. Our goal is to have a diverse workforce. We do not discriminate on the basis of race, age, color, religion, national origin, gender, sexual orientation, gender identity or expression, veteran status or disability, or any other status protected under federal, state, or local law. All employment is decided on the basis of qualifications, merit, and business need.

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