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Computational Chemistry Jobs (NOW HIRING)

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 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 ...

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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.

Senior Scientist, Computational Chemistry

Neurocrine Biosciences, Inc.

San Diego, CA • On-site

$97K - $132K/yr

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 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:
Responsible for driving the execution of computational driven methodologies to help design optimized compounds with balanced properties (targets, DMPK, in-vivo) in drug discovery programs. Provides impactful insights and collaboration on projects ranging from early lead identification to the late-stage optimization of advanced projects. Serves as a subject matter expert in 1 or more molecular discovery approaches such as: Structure-based Design & FEP, Virtual Screening, Quantum Chemistry, Machine Learning / Modern AI etc. Responsible for the communication and presentation of computationally derived results to the discovery project teams to facilitate effective decision-making & demonstrate an independent work style while being fully collaborative & team-oriented.
Your Contributions (include, but are not limited to):
  • This is an on-site role requirement (in San Diego site)
  • Prior experience with independently driving drug discovery projects is highly desired for this role
  • Domain knowledge of most or all the following: Physical Chemistry, Computational Chemistry, Cheminformatics, Protein Modeling/ Molecular Dynamics, Molecular Modeling as employed for the optimization of lead compounds
  • Molecular Modeling applied to compound design and optimization such as Pharmacophore Analyses, Library Design, virtual HTS, Diversity/Similarity Analyses, Scaffold Hopping
  • Protein-Ligand Modeling that includes well-known commercial docking tools as well as Molecular Dynamics methods, & experience with post-docking processing
  • Develops advanced Machine Learning/AI in-silico models for modeling DMPK/in-vitro Biology endpoints, for front-loading projects with appropriate predictive information, & enable more efficient MPO analyses & new compound designs
  • May have an exposure to harnessing large datasets including public domain datasets of chemistry related to various targets and/or chemogenomic nature
  • Ability to demonstrate an overall application of several integrated approaches (ex: ML derived predictions, Modeling SBD/ LBD) to progress compound design contextual in drug discovery, exhibiting innovative approaches that tweak commercial solutions
  • Independently driving forward Drug Discovery projects involving Structure Based Design including, but not limited to, target protein flexibility considerations
  • Serves as an independent Comp Chem representative on Project teams, and works with minimal additional guidance, while demonstrating clear impact on project's chemical series evolution
  • Advances the company's computational platform with expert knowledge providing innovative ideas to make significant contributions, that is aligned with team's strategy to progress compounds forward for multiple projects
  • Leads 1-2 advanced technology platforms, defining new computational methods, in tandem with self-interest and relevance to projects, to help augment Neurocrine's Computational Chemistry platform for Drug Discovery
  • Engages stakeholders from multiple Research functions to deliver and/or exchange key results
  • Drives and/or aligns with strategies emanating from project teams, department and computational chemistry group
  • Provides training and/or supervision to junior staff, as needed
  • Other duties as assigned

Requirements:
  • BS/BA degree in Chemistry and 5+ years of relevant experience, including familiarity utilizing any or all of the following: Protein-Ligand modeling, Molecular Dynamics, Homology Modeling is preferred OR
  • MS/MA degree in Chemistry and 3+ years of similar experience noted above OR
  • PhD in Computational Chemistry or related field and some relevant experience. Postdoctoral experience in Cheminformatics preferred
  • Experience in one or more of the following Molecular Modeling domains is highly desirable: Protein Ligand docking & post-docking processing, Molecular Dynamics, Homology Modeling, Quantum Chemistry, Pharmacophore Analyses and Diversity Analyses
  • Comfortable with routine programming & scripting including python, C++ and/or R
  • Working knowledge about computational technologies for the assessment of early-stage targets (ex: druggability)
  • Familiarity with well-known commercial molecular modeling software suites is also desirable such as Schrodinger, CCG or Open Eye
  • Demonstrates solid level of understanding project / group goals and methods
  • Consistently recognizes anomalous and inconsistent results and interprets experimental outcomes
  • Able to explain the process behind the data and implications of the results
  • Strong knowledge of one or more scientific disciplines, becoming expert in one discipline
  • Strong knowledge of scientific principles, methods and techniques
  • Strong knowledge and demonstrated ability working with a variety of laboratory equipment/tools
  • Ability to work as part of a team; may train lower levels
  • Excellent computer skills
  • Strong communications, problem-solving, analytical thinking skills
  • Detail oriented yet can see broader picture of scientific impact on team
  • Ability to meet multiple deadlines, with a high degree of accuracy and efficiency
  • Strong project management skills
  • A collaborative & team-oriented mindset is essential

#LI-LS1
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 $110,800.00-$151,000.00. 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 20% 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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