Molecular Simulations Specialist-Senior Scientist
Core
Designing and conducting molecular dynamics simulations and creating machine-learning-ready datasets to support structure-based drug discovery for small and large molecule drugs.
Role type
Senior Scientist, Molecular Simulations Specialist (Computational Chemistry/AI for Drug Discovery)
Builds
Physics-based simulation workflows, synthetic structure/affinity datasets, and virtual screening models for oncology drug discovery.
Domain
Biopharmaceuticals / Oncology R&D / Computational Chemistry / AI for Drug Discovery
Deliverable
production ML models | product features
Required skills
Molecular dynamics simulations, advanced sampling techniques, free energy methods, structure-based design, Python programming, pipeline development, scientific documentation, collaboration with experimental teams
Preferred skills
Protein/biologics simulation (antibodies, ADCs), coarse-grain MD, generative AI/ML in chemistry, ADME/physicochemical properties knowledge, peer-reviewed publications in computational chemistry
Technologies
Python, molecular dynamics engines, machine learning libraries, pipelining tools
Responsibilities
Design and conduct molecular dynamics simulations to explore structure and interactions; Create synthetic datasets to train AI/ML models; Conduct virtual screening to identify drug hits; Collaborate globally to link modeling data to biological outcomes; Document methodologies for reproducibility; Monitor and develop new physics-informed AI/ML methods
Seniority
Senior, hands-on IC with research output