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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 ...

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 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 II

Boston, MA

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

Iambic Therapeutics, Inc

$124K - $172K/yr

JOB SUMMARY We are seeking a skilled and highly motivated Computational Chemist to join our Computational Sciences group at Iambic Therapeutics. You will be a key player in the application of ...

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 ...

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

California, MO · On-site

$106 - $177/hr

## Senior Computational ChemistSolliciterenlocations: United States - California - La Jollatime type ... MLCS supports medicinal chemistry and drug design teams by enabling data-driven decision making ...

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How much do computational chemistry jobs pay per hour?

As of Aug 22, 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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Infographic showing various Computational Chemistry job openings in the United States as of August 2026, with employment types broken down into 50% Full Time, and 50% Contract. Highlights an 50% In-person, and 50% Remote job distribution, with an average salary of $46,292 per year, or $22.3 per hour.

Computational Theoretical Chemist I

1910

Boston, MA • On-site

Full-time

PTO

Re-posted 29 days ago

Job description

Company Overview
We are the only AI-native biotech, pioneering small and large molecule therapeutics discovery by integrating massive multimodal data, frontier AI models, and high-throughput lab automation into an infrastructure for AI-enabled drug discovery.
We hire top 1% talent to join our interdisciplinary team of scientists, engineers, researchers, operators, innovators, drug developers, business professionals, and technologists.
Join us to build the world's first AI infrastructure for tech-enabled drug discovery and to deliver a pipeline of diverse drug modalities for all major disease areas.
Computation is revolutionizing drug discovery. Advances in big chemical data, massive computing power, artificial intelligence, and molecular dynamics simulations are changing the way we develop new drugs. 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 for previously undruggable targets.
Role Description
  • Own computational theoretical chemistry programs across therapeutic modalities, disease targets, and indications
  • Ensure effective collaboration with the Biology, and Medicinal Chemistry teams by providing key computational chemistry insights to aid in the Hit-to-Lead and Lead Optimization phases of drug discovery operations
  • Ensure effective collaboration with the ML Engineering and AI Research team by providing key computational chemistry insights to aid in the development of AI/ML models for drug discovery as well as the incorporation of those models into drug discovery operations
  • Teach key computational chemistry principles to your cross-disciplinary colleagues from Medicinal Chemistry, AI Research, Machine Learning Engineering, Cell Biology, and Pharmacology
  • Partner to improve 1910's existing process for progressing from computational hit to experimental hit to lead to drug candidate
  • Co-author provisional patents and peer-reviewed research papers
  • Validate a cellular hit in a clinically relevant animal model of disease
  • Update provisional patents with the animal model data
  • Nominate a lead candidate for progression into IND-enabling studies
  • Attend and present research at conferences and events related to computational modeling in drug discovery

Qualifications
  • Ph.D. in computational chemistry or related discipline
  • In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including both standard MD and enhanced sampling techniques such as metadynamics, umbrella sampling, and replica exchange MD, free energy simulations such as FEP and TI, and QM/MM methodologies for small and large molecular systems
  • Strong understanding of key concepts, including potential energy surfaces (PES), intermolecular and intramolecular forces/interactions, force fields, molecular properties, thermodynamic properties, solvation models (implicit/explicit), and conformational sampling
  • Proficiency in analyzing molecular properties such as solvation free energy, dipole moments, vibrational frequencies, electrostatic potential, charge distribution, and more
  • Deep knowledge of implicit and explicit solvent models, with extensive experience modeling solvent effects on molecular systems and chemical reactions in various environments
  • Extensive experience in using and troubleshooting software tools for QC calculations (e.g., ORCA, xTB, CREST, etc.), MD simulations (e.g., GROMACS, OpenMM, etc.), Drug Design Development Packages (e.g., EG, Schrodinger, MOE, CRESSET)
  • Experience working with HPC Clusters and cloud-based services like (e.g., Microsoft AZURE, AWS)
  • Ability to optimize computational simulation protocols for efficient resource usage
  • Proven experience working with small organic molecules and large biomolecular systems (e.g., peptides, proteins, etc.) for property prediction, conformational analysis, and structure-activity relationships (SAR)
  • Hands-on experience with Python and Bash scripting for automating workflows and data analysis
  • Familiarity with cheminformatics toolkits such as RDKit for molecular property prediction and data management
  • Basic knowledge of machine learning (ML) techniques applied to molecular property prediction, virtual screening, and related tasks
  • Strong desire to collaborate with AI scientists, data scientists, medicinal chemists, and biologists to interpret computational results and guide experimental design
  • Clear and effective communication of complex scientific ideas through reports, presentations, and publications

Nice to Haves
  • Relevant industry experience via internship and co-op
  • Publication records in computational chemistry related to drug discovery

#LI-Onsite
Diversity and Inclusion (1910's Promise)
At 1910, we believe that a diverse, equitable, and inclusive workplace furthers relevance, resilience, and longevity. We encourage people from all backgrounds, ages, abilities, and experiences to apply. 1910 is proud to be an equal-opportunity workplace and is an affirmative action employer. We are committed to equal employment opportunity regardless of race, color, ancestry, religion, sex, national origin, sexual orientation, age, citizenship, marital status, disability, gender identity, or Veteran status. If, due to a disability, you need an accommodation during any part of the interview process, please let your recruiter know. While 1910 supports visa sponsorship, sponsorship opportunities may be limited to certain roles and skills.
Benefits and Perks
  • Competitive compensation package
  • Above market benefits
  • Generous vacation and parental leave
  • Super cool team building activities
  • Great colleagues

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