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Computational Chemist Jobs (NOW HIRING)

Goldbelt, Inc.

AI/Computational Biologist

Frederick, MD · On-site

$155K - $165K/yr

Master's or PhD in Molecular, Computational or Structural Biology, Bioinformatics, Biomedical Engineering, Biophysics/Computational Chemistry, Pharmaceutical Science, Chemistry, Immunology, or a ...

Novartis

Computational Medicinal Chemist

San Diego, CA

$138K - $257K/yr

PhD in medicinal chemistry, computational chemistry, computational biology, computational chemical biology, or a related field. Candidates with a laboratory-based background in chemistry and biology ...

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How much do computational chemist jobs pay per hour?

As of Aug 9, 2026, the average hourly pay for computational chemist in the United States is $30.99, according to ZipRecruiter salary data. Most workers in this role earn between $24.04 and $35.58 per hour, depending on experience, location, and employer.

What does a computational chemist do?

The duties of a computational chemist involve using computers to help perform experiments and research. In a career in computational chemistry, you use computer theory to make predictions about the results of theoretical analyses or to compute the structures of molecules and solids. Your responsibilities as a computational chemist can vary widely. Some chemists perform research that uses computers to make exact measurements and obtain specific results, while others use computational chemistry methods to expand the scope of their study or create theoretical hypotheses.

Do computational chemists make good money?

Computational chemists typically earn competitive salaries that vary based on experience, education, and location. Entry-level positions may start around $60,000 annually, while experienced professionals can earn over $100,000, especially in research or industry roles requiring advanced skills in modeling and simulation tools. Salary prospects are generally favorable compared to many other scientific fields.

How does a computational chemist typically collaborate with experimental chemists in a research setting?

Computational Chemists often work closely with experimental chemists to design and interpret experiments. They use computer models to predict molecular behavior, suggest potential compounds, and explain observed experimental results. Regular meetings and data exchanges are common, allowing both teams to refine hypotheses and accelerate the research process. This collaboration helps in validating computational predictions and optimizing experimental workflows, making teamwork and clear communication essential in this role.

How much does a computational chemist earn?

The average salary for a computational chemist varies by experience and location but typically ranges from $70,000 to $120,000 annually. Entry-level positions may start around $60,000, while experienced professionals with advanced skills in modeling and simulation can earn over $130,000.

What is a computational chemist?

Computational chemists are scientists who use computer simulations, mathematical models, and theoretical chemistry methods to study the structure, properties, and reactions of molecules. They apply various computational techniques to solve chemical problems that may be difficult or impossible to address through experiments alone. Computational chemists work in academia, industry, and government, often collaborating with experimental chemists to interpret results and design new materials or drugs.

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 strong background in chemistry, mathematics, and computer science, often supported by a graduate degree in chemistry or a related field. Expertise in molecular modeling software, programming languages (such as Python or C++), and familiarity with high-performance computing environments is typically required. Strong problem-solving abilities, attention to detail, and effective communication skills help you interpret data and collaborate with multidisciplinary teams. These skills are crucial for designing accurate simulations, advancing research, and driving innovation in chemical discovery.

Is computational chemistry a good career?

Computational chemists analyze chemical problems using computer simulations and modeling, often requiring strong skills in chemistry, programming, and data analysis. The field offers opportunities in pharmaceuticals, materials science, and research institutions, with a growing demand for expertise in software tools and molecular modeling. Career prospects depend on education level, experience, and specialization, but it is generally considered a promising field for those interested in scientific computing.

What is the difference between Computational Chemist vs Chemist?

AspectComputational ChemistChemist
Required CredentialsBachelor's or Master's in Chemistry, Chemical Engineering, or related; often with programming skillsBachelor's or higher in Chemistry or related field; laboratory experience
Work EnvironmentResearch labs, offices, computer-based analysisLaboratories, manufacturing facilities, research institutions
Industry UsagePharmaceuticals, chemicals, materials science, academiaPharmaceuticals, manufacturing, quality control, academia
Common Search/ComparisonYesYes

The main difference between a Computational Chemist and a Chemist lies in their focus and work environment. Computational Chemists primarily use computer simulations and modeling to study chemical problems, often requiring programming skills. Chemists typically work in laboratories performing experiments and analysis. Both roles are vital in industries like pharmaceuticals and materials science, but their daily tasks and skill sets differ significantly.

More about Computational Chemist jobs
What cities are hiring for Computational Chemist jobs? Cities with the most Computational Chemist job openings:
What states have the most Computational Chemist jobs? States with the most job openings for Computational Chemist jobs include:
What job categories do people searching Computational Chemist jobs look for? The top searched job categories for Computational Chemist jobs are:
Computational Chemist jobs near you
Infographic showing various Computational Chemist job openings in the United States as of August 2026, with employment types broken down into 3% Internship, 58% Full Time, 36% Part Time, 1% Temporary, and 2% Contract. Highlights an 59% Physical, 2% Hybrid, and 39% Remote job distribution, with an average salary of $64,466 per year, or $31 per hour.

Scientific Director, Computational Chemistry

Neurocrine Biosciences, Inc.

San Diego, CA • On-site

Full-time

Medical, Dental, Vision, Retirement, PTO

Re-posted 8 days ago

Job description

Who We Are:
Neurocrine Biosciences is a leading biopharmaceutical company with a simple purpose: to relieve suffering for people with great needs. We are dedicated to discovering, developing and commercializing life-changing treatments for patients with under-addressed neurological, psychiatric, endocrine and immunological disorders. The company's diverse portfolio includes FDA-approved treatments for tardive dyskinesia, chorea associated with Huntington's disease, classic congenital adrenal hyperplasia, hyperphagia in patients with Prader-Willi syndrome, endometriosis* and uterine fibroids*, as well as a robust pipeline including multiple compounds in mid- to late-phase clinical development across our core therapeutic areas. For more than three decades, we have applied our unique insight into neuroscience and the interconnections between brain and body systems to treat complex conditions. We relentlessly pursue medicines to ease the burden of debilitating diseases and disorders, because you deserve brave science. For more information, visit neurocrine.com, and follow the company on LinkedIn, X, Facebook and YouTube. (*in collaboration with AbbVie)
About the Role:
Develops and leads innovative computational strategies that accelerate drug discovery across a Research and Development portfolio from early discovery through clinical candidate nomination. Integrates computational approaches including molecular modeling, cheminformatics, molecular dynamics, free energy perturbation, and AI/ML-driven drug design to support data-driven decision-making and the optimization of therapeutics across multiple modalities, including small molecules and biologics. Working within multidisciplinary teams of medicinal chemists, structural biologists, pharmacologists, data scientists, and ADME/Tox representatives, provides molecular-level insight and computational expertise to inform compound design, potency and selectivity optimization, and de-risk design hypotheses. Represents Computational Chemistry across Research and Development functions and seamlessly integrates internal and external technologies, collaborations, and resources to advance Neurocrine's drug discovery strategy. Supports senior leadership through long-term strategic planning, technology innovation, resource management, and the continuous evolution of computational capabilities to ensure effective achievement of scientific and operational objectives. Serves as a mentor and scientific leader, fostering the development of junior scientists and promoting excellence within the computational chemistry function.
Your Contributions (include, but are not limited to):
  • Develops, implements, and enforces scientifically sound computational chemistry strategies that support drug discovery programs from target validation through lead optimization and candidate selection
  • Leads the application of molecular modeling, structure-based drug design, ligand-based design, and AI/ML approaches to enable compound design and optimization
  • Partners closely with medicinal chemistry, structural biology, pharmacology, and data science teams to integrate computational insights into project strategies and decision-making
  • Evaluates, interprets, and communicates computational results, proactively providing strategic direction to project teams and senior management on compound design and program progression
  • Drives innovation through the evaluation and implementation of emerging computational technologies, including generative chemistry, predictive modeling, and large-scale data analysis
  • Establishes and oversees computational workflows, best practices, and reproducible methods to support high-quality and efficient research
  • Represents Computational Chemistry across R&D teams and contributes to program strategy, portfolio discussions, and governance forums
  • Provides strategic oversight for external collaborations, including academic partnerships, technology vendors, and contract research organizations (CROs)
  • Contributes to intellectual property strategy, scientific publications, and external presentations
  • Participates in selecting, developing, and evaluating personnel to ensure efficient operation and growth of the team
  • Maintains current knowledge of industry trends, emerging technologies, and scientific advancements in computational chemistry and drug discovery
  • Other tasks as assigned

Requirements:
  • Bachelors in chemistry or related field AND 12+ years of experience applying computational chemistry in a drug discovery setting OR
  • Masters in computational chemistry or related field AND 10+ years of experience applying computational chemistry in a drug discovery setting OR
  • PhD in computational chemistry, organic chemistry or a related field AND 8+ years of experience applying computational chemistry in a drug discovery setting
  • Proven leadership experience, including managing and developing scientific teams
  • Applies understanding of the team's place in the larger organization, and discusses changes, progress, and issues as they relate to other areas
  • Ability to meet multiple deadlines across a variety of projects/programs, with a high degree of accuracy and efficiency.
  • Deep expertise in molecular modeling, structure-based drug design, and cheminformatics methods
  • Demonstrated experience applying computational approaches to small molecules and/or emerging modalities
  • Experience integrating computational chemistry into multidisciplinary drug discovery teams
  • Strong track record of scientific achievement, including publications and/or patents
  • Experience with AI/ML approaches in drug discovery, including predictive modeling and generative design
  • Deep expertise in ligand and structure-based drug design related to small molecules as well as other modalities including: peptides, biologics and targeted protein degradation
  • Familiarity with CNS drug discovery or neuroscience-focused research
  • Experience working with cloud computing and high-performance computing environments including programming computational workflows in Knime or equivalent.
  • Expertise with industry-standard computational chemistry platforms (e.g., Schrödinger, OpenEye, MOE, or similar)
  • Demonstrated ability to influence strategy across multiple functions and organizational levels
  • Demonstrates strategy development and implementation within areas of responsibility
  • Possesses expert knowledge of own function and broad knowledge of multiple functions and impact on business
  • Proven leadership skills, including influencing across many levels of the organization
  • Maintains broad knowledge of scientific principles and theories and possesses intellectual mastery of multiple scientific areas

#LI-DM1
Neurocrine Biosciences is an EEO/Disability/Vets employer.
We are committed to building a workplace of belonging, respect, and empowerment, and we recognize there are a variety of ways to meet our requirements. We are looking for the best candidate for the job and encourage you to apply even if your experience or qualifications don't line up to exactly what we have outlined in the job description.
The annual base salary we reasonably expect to pay is $218,200.00-$298,000.00. Individual pay decisions depend on various factors, such as primary work location, complexity and responsibility of role, job duties/requirements, and relevant experience and skills. In addition, this position offers an annual bonus with a target of 35% of the earned base salary and eligibility to participate in our equity based long term incentive program. Benefits offered include a retirement savings plan (with company match), paid vacation, holiday and personal days, paid caregiver/parental and medical leave, and health benefits to include medical, prescription drug, dental and vision coverage in accordance with the terms and conditions of the applicable plans.

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