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Computational Chemistry Jobs (NOW HIRING)

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 ...

Topos Bio

Computational Chemist

San Francisco, CA · On-site

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;

Xenon7

Research Advisor, Computational Chemistry

We are seeking a highly motivated computational chemist to join our team and apply physics-based modeling and cheminformatics to the design of chemically modified oligonucleotide therapeutics.

1910

Computational Theoretical Chemist III

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 III

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 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.
Principal Scientist, Computational Chemistry

Principal Scientist, Computational Chemistry

Cytokinetics

South San Francisco, CA • On-site

$202K - $236K/yr

Full-time

Posted 17 days ago

Job description

Cytokinetics is a specialty cardiovascular biopharmaceutical company, building on its over 25 years of pioneering scientific innovations in muscle biology, and advancing a pipeline of potential new medicines for patients suffering from diseases of cardiac muscle dysfunction.
At Cytokinetics, each team member plays an integral part in advancing our mission to improve the lives of patients. We are seeking tenacious, compassionate, and collaborative individuals who are driven to make a positive impact.
We are seeking a candidate with the primary responsibility to lead the computational chemistry efforts and help drive the Research portfolio. Reporting to Head of Drug Discovery, you will bring expertise in structure-guided drug design, molecular modeling, molecular dynamics and library design. The candidate will play a key role in advancing discovery programs by serving as an active member of project teams.
Responsibilities include guiding programs from initial target validation stages through to candidate identification, as well as mentoring medicinal chemists to enhance their understanding and application of computational chemistry best practices. As the lead Computational Chemist on our programs, you will utilize your experience in structure-based and ligand-based design and modeling to drive new discovery processes. Leveraging state-of-the-art machine learning technologies such as QSAR modeling, de novo design tools, and reaction prediction algorithms, you will develop robust workflows and processes that enhance compound design capabilities and enable data-driven decision-making.
Emphasis will be placed on utilization of technologies and processes to improve quality of our compounds as they move towards the clinic. This includes enhancing and complementing our hit-to-lead and lead optimization processes utilizing emerging technologies (e.g. active learning).
In this role you will:
  • Lead efforts focused on molecular modeling, structure-based drug design and generative design
  • Advance current drug discovery process by co-developing augmented computational strategy for hit-finding through lead optimization
  • Foster an environment of innovation and entrepreneurship to build, integrate and apply computational tools and workflows
  • Provide hands-on computational chemistry guidance and support for drug discovery projects
  • Guide innovation around small molecule computational design and optimization
  • Collaborate closely with Research departments, especially Medicinal Chemistry, Discovery Biology, and Discovery Technologies as an integral part of our compound design team
  • Establish the Computational Chemistry strategy, including leveraging CROs and collaborators to drive our pipeline efficiently and effectively
  • Champion Cytokinetics' culture of embracing scientific excellence, agility, integrity with a sense of quality and collaboration

Qualifications
  • Ph.D. in Computational Chemistry, or a related discipline with an emphasis on Computational Chemistry
  • 12+ years of experience in the biotech or pharmaceutical industry and demonstrated impact on project progression
  • Capable of providing hands-on computational chemistry and modeling support for drug discovery projects with strong skills leveraging state-of-the-art software and approaches (e.g. MOE, Schrodinger tools, cloud computing, FEP and AlphaFold2)
  • Proven leadership experience in driving teams towards common scientific goals and leading scientific drug discovery-focused activities
  • Strong communication and interpersonal skills and project team experience working collaboratively with scientists and engineers
  • Strong foundational understanding of Medicinal Chemistry and DMPK principles

Additional Experience Highly Desirable:
  • Cheminformatics and fluency with a variety of data analysis tools
  • Programming skills in Python and/or R
  • Utilization of AI technologies towards Computational Chemistry including areas of hit-finding through lead optimization
  • Experience and/or familiarity with utilization of AI technologies to drive drug discovery
  • Big picture thinking with an enthusiasm to drive computational methods forward to help develop novel medicines for patients

#LI-ONSITE
Pay Range:
In the U.S., the hiring pay range for fully qualified candidates is $202,500-$236,250 per year. The base pay actually offered will take into account internal equity and also may vary depending on the candidate's geographic region, job-related knowledge, skills, and experience among other factors.
Our employees come from different backgrounds, and we celebrate those differences. We are looking for the best candidates for our open roles, but do not expect applicants to meet every qualification in order to be considered. If you are excited about what you could accomplish at Cytokinetics and believe you can add value to our team, we would love to hear from you.
Please review our General Data Protection Regulation (GDPR) policy PRIOR to applying.
Our passion is anchored in robust scientific thinking, grounded in integrity and critical thinking. We keep the patient front and center in all we do - all actions and decisions are in service of the patient and their caregivers. We champion integrity, ethics, doing the right thing, and being our best selves.
Fraud Warning: How to Identify Impersonated Cytokinetics Job Postings and Offers
Recently, there have been fraudulent employment offers being sent to candidates on behalf of Cytokinetics. Please be advised that all legitimate offers from Cytokinetics will come directly from our official email domain (Cytokinetics.com) and will only be made after completing a formal interview process.
Here are some ways to check for authenticity:
  • We do not conduct job interviews through non-standard text messaging applications
  • We will never request personal information such as banking details until after an official offer has been accepted and verified
  • We will never request that you purchase equipment or other items when interviewing or hiring
  • If you are unsure about the authenticity of an offer, or if you receive any suspicious communication, please contact us directly at talentacquisition@cytokinetics.com

Please visit our website at: www.cytokinetics.com
Cytokinetics is an Equal Opportunity Employer

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