Computational Chemistry Co-op, Closed-Loop Ligand Design and Optimization (Doctoral)

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    AstraZeneca

    10,001+ employeesCambridge, CambridgeshirePharmaceutical Manufacturing
    Actively hiringPaidWinter 2027Summer 2027Pharmaceutical Manufacturing
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    About the role#

    This 6-month co-op program focuses on building a closed-loop platform that combines computational tools with experimental testing. You will work with the Synthetic Product Development team to improve chiral ligand design and optimization. This position is based in New Haven, Connecticut, and is scheduled for the first half of 2027.

    What you'll do#

    • Partner with synthetic chemists to identify selectivity challenges, design training sets, and validate predictions.
    • Perform DFT transition-state calculations to determine energies and geometries for chiral ligands.
    • Build machine learning surrogate models to predict diastereomeric ratios and run Bayesian optimization campaigns.
    • Test your computational predictions in the lab to refine design cycles.
    • Maintain and document the computational pipeline to ensure reproducibility and knowledge transfer.

    What you'll need#

    • Current enrollment in a Ph.D. program in synthetic organic chemistry or a related field.
    • Practical experience with quantum chemistry calculations, specifically DFT and transition-state theory.
    • Hands-on laboratory experience in synthetic organic chemistry or catalysis.
    • Proficiency in Python and relevant scientific libraries.
    • A foundational understanding of machine learning concepts such as model training, validation, and regression frameworks.
    • Ability to work on-site in New Haven for the full 6-month term.

    Location & details#

    • Location: New Haven, Connecticut.
    • Term: Winter 2027 and Summer 2027.
    • Compensation: $48 per hour.
    • Work Modality: On-site.
    • Employment: Full-time.
    • Note: US work authorization is required. This role does not provide sponsorship.
    Relevant fieldsChemistry

    About AstraZeneca

    AstraZeneca is a public pharmaceutical manufacturing company. It focuses on research, development, and global business operations. The company maintains offices in Cambridge and Sodertalje. It employs over 80,000 people.

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