Computational Chemist Jobs
Computational Chemist jobs are open across pharmaceuticals, biotechnology, materials science, and specialty chemicals, from entry-level research associate to principal scientist and director, with specializations in molecular dynamics, drug discovery, and quantum chemistry. Scan the live roles below and apply to whichever ones fit.
Find Computational Chemist JobsOverview
Showing 5 of 8+ Computational Chemist jobs
Introduction to role:
Are you ready to turn bold science into precision therapies that change patients’ lives? As a Senior Computational Chemist, you will harness structure-based design, ligand-based approaches, and modern AI/ML to guide high-impact discovery programs across new modalities. You will help shape how we design and select the next generation of targeted medicines, translating complex data into clear decisions.
Joining a collaborative, cross-functional team of scientists, you will influence strategy from the very first ideas through to candidate selection. You will work at pace with colleagues in medicinal chemistry, biology, biophysics, and beyond to shorten design cycles, raise confidence in our choices, and bring the best molecules forward. How will you apply your expertise to drive smarter experiments and deliver more for patients?
Accountabilities:
- Hypothesis-Driven Design: Generate testable design hypotheses, integrating structural insights, SAR, and biophysical data to guide medicinal chemistry and accelerate decision-making.
- Structure- and Ligand-Based Modelling: Apply docking, pharmacophore modeling, and data-driven design to prioritize compounds that improve potency, selectivity, and developability.
- AI/ML Modelling: Build, validate, and deploy predictive models using contemporary toolkits to support high-throughput experiment design and increase hit-to-lead success.
- New Modalities Modelling: Develop and refine computational methods for antibody–drug conjugates and bifunctional, proximity-inducing agents, expanding design capabilities beyond small molecules.
- Cross-Functional Collaboration: Partner closely with medicinal chemistry, biology, biophysics, DMPK, and safety sciences to align models with mechanistic understanding and project goals.
- Scientific Communication: Present clear, compelling results internally and externally, ensuring insights land with stakeholders and contribute to publications and scientific reputation.
- Impact and Progression: Deliver immediate project acceleration while contributing reusable methods, workflows, and best practices that raise the standard of computational chemistry across programs.
Essential Skills/Experience:
- A Ph.D. in computational chemistry or a related field.
- Minimum 1 year of experience
- Deep knowledge of one or more areas of computational chemistry, such as quantum mechanics, molecular dynamics, structure-based drug design, or ligand-based drug design.
- Experience with AI/ML software toolkits for modelling chemical and biological data, such as RDKit, ChemProp, DeepChem, PyTorch, and scikit-learn.
- Excellent problem-solving skills, with a proven track record of scientific publications and presentations.
When we put unexpected teams in the same room, we unleash bold thinking with the power to inspire life-changing medicines. In-person working gives us the platform we need to connect, work at pace and challenge perceptions. That's why we work, on average, a minimum of three days per week from the office. But that doesn't mean we're not flexible. We balance the expectation of being in the office while respecting individual flexibility. Join us in our unique and ambitious world.
The annual base pay for this position ranges from 124,713.60 - 187,070.40 USD Annual [80% - 120% ]. Our positions offer eligibility for various incentives—an opportunity to receive short-term incentive bonuses, equity-based awards for salaried roles and commissions for sales roles. Benefits offered include qualified retirement programs, paid time off (i.e., vacation, holiday, and leaves), as well as health, dental, and vision coverage in accordance with the terms of the applicable plans.
Why AstraZeneca:
Here you will advance science that matters, supported by significant investment, cutting-edge technology, and a rich pipeline spanning multiple indications. We bring diverse specialists together to spark ideas, publish in top journals, and partner with leading medical centers—translating discovery into therapies that reach patients faster. You will be empowered to ask bold questions, take smart risks, and see your work move from model to medicine, all within a culture that values kindness alongside ambition.
Call to Action:
If you are ready to turn computational insight into targeted therapies with real patient impact, step into this role and help shape the future of oncology discovery today!
Date Posted
06-Nov-2026Closing Date
06-Dec-2026Our mission is to build an inclusive environment where equal employment opportunities are available to all applicants and employees. In furtherance of that mission, we welcome and consider applications from all qualified candidates, regardless of their protected characteristics. If you have a disability or special need that requires accommodation, please complete the corresponding section in the application form.
Introduction to role:
Are you ready to turn bold science into precision therapies that change patients’ lives? As a Senior Computational Chemist, you will harness structure-based design, ligand-based approaches, and modern AI/ML to guide high-impact discovery programs across new modalities. You will help shape how we design and select the next generation of targeted medicines, translating complex data into clear decisions.
Joining a collaborative, cross-functional team of scientists, you will influence strategy from the very first ideas through to candidate selection. You will work at pace with colleagues in medicinal chemistry, biology, biophysics, and beyond to shorten design cycles, raise confidence in our choices, and bring the best molecules forward. How will you apply your expertise to drive smarter experiments and deliver more for patients?
Accountabilities:
- Hypothesis-Driven Design: Generate testable design hypotheses, integrating structural insights, SAR, and biophysical data to guide medicinal chemistry and accelerate decision-making.
- Structure- and Ligand-Based Modelling: Apply docking, pharmacophore modeling, and data-driven design to prioritize compounds that improve potency, selectivity, and developability.
- AI/ML Modelling: Build, validate, and deploy predictive models using contemporary toolkits to support high-throughput experiment design and increase hit-to-lead success.
- New Modalities Modelling: Develop and refine computational methods for antibody–drug conjugates and bifunctional, proximity-inducing agents, expanding design capabilities beyond small molecules.
- Cross-Functional Collaboration: Partner closely with medicinal chemistry, biology, biophysics, DMPK, and safety sciences to align models with mechanistic understanding and project goals.
- Scientific Communication: Present clear, compelling results internally and externally, ensuring insights land with stakeholders and contribute to publications and scientific reputation.
- Impact and Progression: Deliver immediate project acceleration while contributing reusable methods, workflows, and best practices that raise the standard of computational chemistry across programs.
Essential Skills/Experience:
- A Ph.D. in computational chemistry or a related field.
- Minimum 1 year of experience
- Deep knowledge of one or more areas of computational chemistry, such as quantum mechanics, molecular dynamics, structure-based drug design, or ligand-based drug design.
- Experience with AI/ML software toolkits for modelling chemical and biological data, such as RDKit, ChemProp, DeepChem, PyTorch, and scikit-learn.
- Excellent problem-solving skills, with a proven track record of scientific publications and presentations.
When we put unexpected teams in the same room, we unleash bold thinking with the power to inspire life-changing medicines. In-person working gives us the platform we need to connect, work at pace and challenge perceptions. That's why we work, on average, a minimum of three days per week from the office. But that doesn't mean we're not flexible. We balance the expectation of being in the office while respecting individual flexibility. Join us in our unique and ambitious world.
The annual base pay for this position ranges from 124,713.60 - 187,070.40 USD Annual [80% - 120% ]. Our positions offer eligibility for various incentives—an opportunity to receive short-term incentive bonuses, equity-based awards for salaried roles and commissions for sales roles. Benefits offered include qualified retirement programs, paid time off (i.e., vacation, holiday, and leaves), as well as health, dental, and vision coverage in accordance with the terms of the applicable plans.
Why AstraZeneca:
Here you will advance science that matters, supported by significant investment, cutting-edge technology, and a rich pipeline spanning multiple indications. We bring diverse specialists together to spark ideas, publish in top journals, and partner with leading medical centers—translating discovery into therapies that reach patients faster. You will be empowered to ask bold questions, take smart risks, and see your work move from model to medicine, all within a culture that values kindness alongside ambition.
Call to Action:
If you are ready to turn computational insight into targeted therapies with real patient impact, step into this role and help shape the future of oncology discovery today!
Date Posted
06-Nov-2026Closing Date
06-Dec-2026Our mission is to build an inclusive environment where equal employment opportunities are available to all applicants and employees. In furtherance of that mission, we welcome and consider applications from all qualified candidates, regardless of their protected characteristics. If you have a disability or special need that requires accommodation, please complete the corresponding section in the application form.
Computational Chemist Jobs by Experience Level
See All 8 Computational Chemist Jobs
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Find Computational Chemist JobsComputational Chemist Job Market
Who's Hiring
Top Industries Hiring
- Electronics & Hardware
What Employers Look For
The qualifications that appear most often in computational chemist jobs.
- PhD in computational chemistry, physical chemistry, or a closely related field
- Proficiency with molecular dynamics software such as GROMACS, AMBER, or NAMD
- Experience with quantum chemistry packages including Gaussian, ORCA, or Q-Chem
- Programming skills in Python, C++, or Fortran for workflow automation and analysis
- Familiarity with high-performance computing environments and job schedulers like SLURM
- Knowledge of QSAR modeling, cheminformatics tools, or structure-based drug design
Tips for Your Computational Chemist Job Search
Tailor your resume to simulation software
Hiring managers scan for specific tools before reading anything else. List every molecular dynamics and quantum chemistry package you've used, Gaussian, AMBER, NAMD, GROMACS, and pair each with a concrete output like a published model or reduced simulation runtime.
Apply early to roles that fit
Migrate Mate lists computational chemist openings from across the United States in one place, so you can find roles that match and apply directly to each listing.
Highlight cross-disciplinary coding skills clearly
Many postings expect Python or C++ fluency alongside chemistry knowledge, but candidates bury this under domain skills. Create a dedicated technical skills section that separates programming languages, scripting workflows, and HPC experience from your chemistry competencies.
Target postings that match your force field expertise
Job titles vary wildly: computational chemist, molecular modeler, cheminformatics scientist. Search by the specific method you know best, density functional theory, free energy perturbation, or QSAR, to surface postings where your depth is an exact match rather than a partial fit.
Prepare a whiteboard problem-solving answer
Interviews for this role routinely include a live modeling or scripting exercise. Practice walking through your reasoning aloud while setting up a simulation or debugging a workflow, because employers want to see how you structure a problem, not just your final answer.
Negotiate access to HPC resources explicitly
Computational chemists often discover after accepting an offer that cluster access or GPU allocation is shared and constrained. During final-round conversations, ask directly about compute time, queue priority, and whether you can bring licensed software from a previous lab or institution.
Computational Chemist Jobs: Frequently Asked Questions
Which companies are hiring the most computational chemists?
Schrödinger, Ashland, and Novartis are hiring the most computational chemists right now, with openings concentrated in Massachusetts, Oregon, and California, based on current listings on Migrate Mate as of November 2026. Pharmaceutical and biotechnology employers account for the largest share of active postings.
How many computational chemist jobs are remote?
About 33% of computational chemist openings are fully remote or hybrid as of November 2026, though availability varies by sub-discipline. Cheminformatics and machine learning-focused roles tend to offer the most remote flexibility, while positions requiring direct collaboration on wet-lab data or proprietary HPC clusters are more likely to be fully on-site.
How do you become a computational chemist?
Most computational chemists earn a PhD in computational chemistry, physical chemistry, or chemical physics, with doctoral research centered on molecular simulation or electronic structure methods. During graduate school, build proficiency in at least one major simulation package and a scripting language. Many candidates follow their PhD with a postdoctoral position to specialize further before moving into industry or national laboratory roles.
How do you get hired as a computational chemist with little experience?
Focus on independent projects you can point to, a GitHub repository with documented simulation scripts, a co-authored preprint, or coursework-based models published as supplementary data. Entry-level postings at contract research organizations and smaller biotech companies often accept candidates without prior industry experience if you demonstrate hands-on familiarity with at least one major modeling package and can explain your methodology clearly.
What does the computational chemist interview process look like?
Most processes run three to four stages: an initial screening call with a recruiter or hiring manager, a technical phone interview covering simulation methods and programming fundamentals, a take-home coding or modeling exercise, and a final on-site or virtual loop with the broader research team. Some employers also include a seminar-style presentation where you walk through a past project in detail.
Where can I find and apply to computational chemist jobs?
You can find and apply to computational chemist jobs on Migrate Mate, which lists current openings from employers across the United States. Search the listings to find roles that match your specialization, software background, and preferred location, then apply directly to each one that fits your profile.
See All 8 Computational Chemist Jobs
Find roles that match your experience and apply in just a few clicks.
Find Computational Chemist Jobs