Molecular Simulations Specialist-Senior Scientist Full-time

Molecular Simulations Specialist

Join AstraZeneca's Oncology R&D in our Beijing R&D Center as a Molecular Simulations Specialist and help shape the future of drug discovery. At AstraZeneca, we are 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 small and large molecules, creating workflows for running and analyzing these systems and creating machine-learning-ready datasets. You will operate in a collaborative environment with other specialists in the Beijing R&D center 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.
• Create synthetic structure and affinity datasets to train advanced AI/ML models for structure-based drug discovery. Work with machine learning experts to evaluate models and inform future development.
• Conduct virtual screening using the developed models to identify hits for drug discovery projects.
• Collaborate with experimental and computational colleagues in USA and UK to link modeling data to biological and pharmacological outcomes.
• Document methodologies, results, and best practices to enable knowledge transfer and reproducibility.
• Monitor the latest developments and technologies in molecular simulation and AI/ML. Collaborate with leading academic groups to develop new physics-informed AI/ML methods.
• 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.
• Simulations expertise: Experience setting up, running and analyzing molecular simulations of proteins and biologically relevant systems. Experience with advanced sampling techniques and free energy methods.
• Computational chemistry methods: Knowledge and understanding of a range of computational methods for structure-based design.
• Ways of working: Excellent communication, presentation, teamwork, influencing, and time management skills.

Desirable Skills and Qualifications

• Protein/biologics focused experience: Practical experience with simulations of proteins, antibodies, ADCs, or multichain complexes. 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 Python and libraries for chemistry, machine learning, and experience with pipelining tools.
• Medicinal chemistry fundamentals: Working knowledge of physicochemical and ADME properties and their impact on drug likeness.
• Drug discovery impact: Proven experience applying structure-based design methods in a drug discovery setting, 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.