AstraZeneca
biopharmaceutical
MolecularSimulationsSpecialist-SeniorScientist
Neural analysis suggests this role is
optimal for Senior candidates.
“Molecular Simulations Specialist-Senior Scientist at AstraZeneca. Skills: Molecular Simulations, AI/ML, drug discovery. Performing a variety of molecular simulations on small and large molecules. Creating workflows for running and analyzing molecular simulation systems”
What You'll Achieve.
provide precise predictions for drug discovery; identify hits for drug discovery projects; link modeling data to biological and pharmacological outcomes; enable knowledge transfer and reproducibility; Contribute to high-impact scientific publications; delivering measurable outcomes
Industry & Context.
What They're Looking For.
Must Have
PhD (or equivalent experience) in Computational Chemistry, Biophysics, Structural Biology, or a closely related discipline, Experience setting up, running and analyzing molecular simulations of proteins and biologically relevant systems, Experience with advanced sampling techniques and free energy methods, Knowledge and understanding of a range of computational methods for structure-based design
Nice to Have
Practical experience with simulations of proteins, antibodies, ADCs, or multichain complexes, Hands-on experience with coarse-grain MD approaches, Demonstrated interest and experience building and applying predictive or generative AI/ML methods in a chemistry context, Proficiency with Python and libraries for chemistry, machine learning, and experience with pipelining tools, Working knowledge of physicochemical and ADME properties and their impact on drug likeness, Proven experience applying structure-based design methods in a drug discovery setting, delivering measurable outcomes, Peer-reviewed publications in computational chemistry, cheminformatics, or AI for drug discovery
What You'll Do.
Performing a variety of molecular simulations on small and large molecules
Creating workflows for running and analyzing molecular simulation systems
Creating machine-learning-ready datasets
Design and conduct molecular dynamics simulations
Create synthetic structure and affinity datasets to train advanced AI/ML models
Conduct virtual screening using the developed models
Document methodologies
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
How You'll Work.
Team & Collaboration
Operate in a collaborative environment with other specialists in the Beijing R&D center and globally within R&D; Work with machine learning experts; Collaborate with experimental and computational colleagues in USA and UK; Collaborate with leading academic groups; Contribute to strategic collaborations both internally and externally
Communication Scope
Excellent communication; presentation; influencing
Full Job Description
**The Role** 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 experti
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