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Computational Chemistry Jobs (NOW HIRING)

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 ...

Vertex Pharmaceuticals LLC

$144K - $217K/yr

Apply computational chemistry methods and tools to accelerate the discovery and design of drug candidates. * Provide strategic scientific leadership across multiple discovery programs and influence ...

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 ...

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 ...

Flagship Pioneering

THE ROLE FL111 is seeking a Director/Senior Director, Computational Chemistry to spearhead the design and optimization of heterobifunctional small molecules. This leader will work closely with ...

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 ...

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How much do computational chemistry jobs pay per hour?

As of Sep 13, 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 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.

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.

What are the key skills and qualifications needed to thrive as a computational chemist?

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 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.

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.

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 in demand?

Computational chemistry is in demand across industries such as pharmaceuticals, materials science, and chemical research, as it enables faster and cost-effective drug discovery and product development. The role often requires proficiency with software tools like Gaussian or Schrödinger and a strong background in chemistry and programming. Job growth is driven by increasing reliance on simulation and modeling techniques in scientific research.

What can you do with a computational chemistry degree?

A computational chemistry degree prepares individuals for roles such as research scientist, drug developer, or materials scientist, where they use computer simulations and modeling to study chemical systems. Skills in programming, data analysis, and software tools like Gaussian or VMD are often essential for these positions.

What is a computational chemist?

A computational chemist is a scientist who uses computer simulations and modeling techniques to study chemical systems, predict molecular behavior, and assist in drug design or materials development. They often work with specialized software and require knowledge of chemistry, physics, and programming. This role typically involves analyzing data and developing algorithms to solve complex chemical problems.
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Cities with the most Computational Chemistry job openings:

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

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Popular job titles for Computational Chemistry:

computational chemistry jobs near you
Infographic showing various Computational Chemistry job openings in the United States as of September 2026, with employment types broken down into 3% Internship, 1% As Needed, 68% Full Time, 25% Part Time, and 3% Contract. Highlights an 78% Physical, 1% Hybrid, and 21% Remote job distribution, with an average salary of $46,292 per year, or $22.3 per hour.

Research Investigator, Computational Chemistry

Boulder, CO

Cogent Biosciences
Biotechnology Research and Development • 51 - 200 employees
Learn more about Cogent Biosciencesexternal

$210K/yr

Full-time

Medical, Dental, Vision, Retirement, PTO

Re-posted 16 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, datadriven decision making, and innovative drug design. In this role, you will directly influence discovery programs by generating actionable structurebased 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 structurebased and ligandbased 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 structurebased drug design cycles to generate hypotheses, evaluate targets, triage hits, and guide SAR exploration.
  • Present modeling insights clearly and effectively to crossfunctional 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 largescale 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 structurebased 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 opensource computational chemistry platforms preferred.
  • Strong handson 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, fragmentbased encodings).
  • A solid publication record and excellent scientific communication skills.
  • Proven effectiveness working within crossfunctional, datadriven 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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