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Redfish Recruiting

Computational Chemist

Chicago, IL · On-site +1

Computational Chemist / Cheminformatician: Help steer the development of our tool to make it ... Experience with green chemistry, toxicology, chemical hazard assessment, and/or regulatory ...

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 2, 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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Computational Chemistry jobs near you
Infographic showing various Computational Chemistry job openings in the United States as of August 2026, with employment types broken down into 1% As Needed, 71% Full Time, 25% Part Time, 1% Temporary, and 2% Contract. Highlights an 87% Physical, 1% Hybrid, and 12% Remote job distribution, with an average salary of $46,292 per year, or $22.3 per hour.

Computational Chemistry Lead

Astellas Pharma, Inc.

Cambridge, MA • On-site

Full-time

Medical, Dental, Vision, Life, Retirement, PTO

Re-posted 20 days ago

Job description

Computational Chemistry
About Astellas
Astellas is a global life sciences company committed to turning innovative science into VALUE for patients. We provide transformative therapies in disease areas that include oncology, ophthalmology, urology, immunology and women's health. Through our research and development programs, we are pioneering new healthcare solutions for diseases with high unmet medical need. Learn more at Astellas.com.
Are you driven to make a real difference in the lives of patients?
We're seeking passionate individuals who thrive in dynamic environments, embrace new ideas, and aren't afraid to take intelligent risks. People who act with unwavering integrity and are deeply committed to making a tangible impact.
Purpose & Scope
This role supports drug discovery efforts by applying advanced computational chemistry techniques to design and optimize small-molecule therapeutics. The position requires close collaboration with internal teams and external CROs to accelerate candidate selection and improve research productivity. The Computational Chemist will contribute to strategic decisions and innovation across multiple therapeutic areas
Role and Responsibilities
  • Computational Drug Design: Apply molecular modeling, docking, molecular dynamics, homology modeling, and structure-based design to guide compound optimization
  • Use cheminformatics and machine learning tools to analyze SAR, ADME/Tox profiles, and predict compound behavior.
  • Develop generative models, reinforcement learning pipelines, and predictive analytics for compound design and optimization
  • Curate chemical libraries, manage data pipelines, and support SAR/ADME analysis
  • Serve as lead or co-lead in projects, setting project goals and defining plans
  • Drug Design & Synthesis: Design novel compounds based on ADME and SAR principles; optimize lead molecules for potency, selectivity, and pharmacokinetics.
  • Data Analysis & Reporting: Analyze large datasets from simulations and experimental data with scientific rigor; interpret computational results and prepare detailed research reports and present findings internally and externally to technical and non-technical audiences.
  • Cross-functional Collaboration: Work closely with medicinal chemistry, biology, pharmacology, protein science, and preclinical teams to ensure drug candidates meet efficacy and safety standards. Participate in program-related meetings and contribute strategic insight
  • Intellectual Property: Identify and protect IP through patent filings and strategic documentation. Ensure accurate documentation of compound synthesis and project data
  • Foster a collaborative, transparent, and creative team environment that drives innovation and invention. Close partnership with colleagues in Japan is expected.
  • Technology Integration: Explore and apply cutting-edge technologies and global scientific trends to enhance research capabilities
  • Stay current with scientific literature and emerging technologies
  • Manage team priorities and resources in alignment with the company's overall I-Lab strategy and objectives.

CRO Management
  • Oversee computational chemistry execution at CROs, including troubleshooting and performance enhancement
  • Evaluate and onboard new CROs to improve cost-efficiency and research quality
  • Maintain weekly communication and productivity tracking with CRO teams

Required Qualifications:
  • Ph.D. in Computational Chemistry, Cheminformatics, Medicinal Chemistry, or related field; or M.S. with 5+ years of industry experience
  • Proven experience in computational support of small molecule drug discovery.
  • Familiarity with AI-driven drug design
  • Proficiency in software packages such as Schrodinger, MOE, OpenEye, Rosetta, and scientific programming (Python, Pipeline Pilot).
  • Strong understanding of organic and synthetic chemistry concepts.
  • Experience managing CRO relationships and external collaboration
  • Deep understanding of advancements in drug discovery, emerging technologies, and industry trends, and experience applying this knowledge to enhance research strategies.

Technical Expertise:
  • Molecular Modeling & Simulation: Proficient in structure-based drug design (SBDD), including molecular docking, molecular dynamics (MD), and free energy perturbation (FEP).
  • Skilled in homology modeling, pharmacophore modeling, and quantum mechanics/molecular mechanics (QM/MM) methods.
  • Experienced in cryptic pocket identification and virtual screening for challenging targets

  • Chemoinformatics & Data Science: Applies cheminformatics tools to analyze structure-activity relationships (SAR), ADME/Tox profiles, and compound clustering.
  • Uses machine learning (ML) and AI-driven platforms for compound prioritization, generative design, and predictive modeling.
  • Familiar with scripting languages like Python and platforms such as Schrödinger, MOE, and KNIME

  • Drug Discovery Integration: Designs and optimizes small molecules for potency, selectivity, and pharmacokinetics.
  • Collaborates with medicinal chemists, biologists, and pharmacologists to guide compound progression from hit to lead

Skills:
  • Strong collaboration and teamwork abilities.
  • Excellent oral and written communication in English.
  • Strategic thinking and problem-solving capabilities
  • Strong communication and influencing skills
  • Highly collaborative win-win mindset is essential

Working Environment
  • This position is based in Cambridge, MA and will require on-site work.

What awaits you at Astellas?
  • Global collaboration: Become part of a connected global business of like-minded life science leaders, all dedicated to improving patients' lives worldwide. Real-world patient impact: Contribute to transformative therapies that reach patients around the world, knowing your work makes a difference every day.
  • Relentless Innovation: Join a company at the forefront of scientific breakthroughs, where you'll have the opportunity to shape the future of healthcare.
  • A Culture of Growth: Chart your own course within a supportive environment that values your contributions, champions your development, and empowers you to pursue your passions.

Our Organizational Values and Behaviors
Values: Innovation, Integrity and Impact sit at the heart of what we do.
Behaviors: We come together as 'One Astellas', working with courage and a sense of urgency. We are outcome focused and consistently take accountability for our personal contribution.
Salary Range
$119,000-$170,000 (Final compensation will be determined based on a variety of factors, including but not limited to skills, experience and organizational equity considerations)
Benefits:
  • Medical, Dental and Vision Insurance
  • Generous Paid Time Off options, including Vacation and Sick time, plus national holidays including year-end shut down
  • 401(k) match and annual company contribution
  • Company paid life insurance
  • Annual Corporate Bonus and Quarterly Sales Incentive for eligible positions
  • Long Term Incentive Plan for eligible positions
  • Company fleet vehicle for eligible positions
  • Referral bonus program

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