Molecular Simulations Specialist-Senior Scientist Full-time

Molecular Simulations Specialist

Join AstraZeneca's Oncology R&D in our Beijing R&D Center and help shape the future of drug discovery. At AstraZeneca, we are interested in looking at the interface of cutting-edge AI tools and accurate physics-based simulation methods to provide precise predictions for drug discovery. In this role, you will be responsible for performing a variety of molecular simulations on large and small molecules, creating workflows for running and analyzing these systems and creating machine-learning ready datasets useful to derive properties of these systems and as a dataset for wider learning. You will operate in a collaborative environment with other specialists in China and globally within R&D, and you'll be encouraged to publish and present your work at leading conferences.

Expectations of a Successful Candidate

You will:

• Design and conduct molecular dynamics simulations to explore structure, dynamics, and molecular interactions relevant to small- and large-molecule drugs. Curate valuable molecular descriptor sets using molecular dynamics, quantum chemistry and cheminformatics tools.
• Enable design, development, and benchmarking of advanced AI/ML models that reproduce ensemble statistics from MD simulation.
• Collaborate with experimental and computational colleagues in US and UK to link modelling data to biological and pharmacological outcomes.
• Document methodologies, results, and best practices to enable knowledge transfer and reproducibility
• Monitor the latest developments in molecular simulation and AI/ML; proactively identify and evaluate innovative technologies and methodologies relevant to drug discovery.
• Contribute to high-impact scientific publications and strategic collaborations both internally and externally.

Required Skills and Qualifications

• Education: PhD (or equivalent experience) in Computational Chemistry, Biophysics, Structural Biology, or a closely related discipline.
• Core expertise: Experience setting up, running and analysing molecular simulations of proteins and biologically relevant systems.
• Computational chemistry methods breadth: Knowledge and understanding of a range of computational methods, including ligand docking, protein-protein docking, sampling techniques, quantum mechanics, and ML/AI methods within a chemistry or drug discovery context.
• Medicinal chemistry fundamentals: Working knowledge of physicochemical and ADME properties and their impact on drug likeness.
• Ways of working: Excellent communication, presentation, teamwork, influencing, and time management skills.

Desirable Skills and Qualifications

• Large-Molecule focussed experience: Practical experience with simulations of antibodies, ADCs, multichain complexes, or other hetero-modal system. Hands on experience with coarse-grain MD approaches.
• AI application: Demonstrated interest and experience building and applying predictive or generative AI/ML methods in a chemistry context.
• Programming and workflows: Proficiency with RDKit and Python (and/or R, C++, Java), libraries for ML (e.g. scikit-learn, PyTorch, DeepChem), and experience with pipelining tools.
• Large scale computing: experience with large-scale cloud computing, GPU acceleration and parallelisation
• Drug discovery impact: Proven experience applying structure- and ligand-based methods in live projects, delivering measurable outcomes.
• Publications: Peer-reviewed publications in computational chemistry, cheminformatics, or AI for drug discovery.

About AstraZeneca

AstraZeneca is a global, science-led biopharmaceutical company committed to transforming patients' lives through innovative medicines. In Oncology R&D, we combine deep biological insight with state-of-the-art AI to accelerate molecular design and decision-making. Our teams operate in an open, collaborative environment across Beijing (China), Cambridge (UK) and Boston (USA), sharing best practice and pushing the boundaries of computational chemistry and machine learning. By joining us as a Senior Scientist, you will contribute to a vibrant community of scientists pioneering computer-aided drug design – and have the platform to publish, present, and shape the next wave of innovation.