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About the role
FL117 , a venture-backed stealth AI x bio company, is seeking a Sr. Scientist / Principal Scientist, Molecular Simulations . Here you will build the physics layer of a drug development AI platform. You will characterize how binders engage their targets and validate generated designs before they are committed to synthesis. You will work at the interface of structure-based modeling and generative ML, turning simulation output into training signals. Found on 1752vc Careers, the job board for startup and VC roles.
What they're looking for
- PhD in computational chemistry, biophysics, chemical physics, structural biology, or a related field, MSc with equivalent industry depth considered
- 4+ years of post-PhD molecular simulation experience, at least part of it in a drug discovery setting (Sr. Scientist), 6+ years with demonstrated ownership of a method or platform (Principal)
- Structure-based drug design fundamentals: docking and pose evaluation, pharmacophore and hot-spot analysis, and critical assessment of experimental and predicted structures
- Strong Python, with fluency in simulation toolchains (OpenMM, GROMACS, AMBER, NAMD, or Desmond) and analysis stacks (MDAnalysis/MDTraj, RDKit), version control and reproducible workflows as habit, not aspiration
- Demonstrated ability to run simulations at scale on GPU, HPC, or cloud infrastructure through automation rather than manual per-system setup
- Judgment about method cost versus decision value: able to say when a multi-week free energy campaign is warranted and when docking plus a short MD run is enough
More about this role
FL117 , a venture-backed stealth AI x bio company, is seeking a Sr. Scientist / Principal Scientist, Molecular Simulations . Here you will build the physics layer of a drug development AI platform. You will characterize how binders engage their targets and validate generated designs before they are committed to synthesis. You will work at the interface of structure-based modeling and generative ML, turning simulation output into training signals. We are looking for a hands-on simulation scientist who is comfortable owning a method end to end in a cross-functional, fast-moving team.
- Binder Characterization : Run and interpret structural and dynamic analysis of ligand–target complexes peptides, macrocycles, nanobodies/VHHs, antibody CDRs.
- Pocket & Target Assessment : Characterize binding sites, including cryptic and induced-fit pockets, across the target portfolio using MD, enhanced sampling, and pocket detection methods.
- Design Validation : Triage generated molecules before synthesis through a combination of pose prediction and refinement, docking rescoring, binding-mode stability under MD, ligand strain and conformational ensemble analysis, and define the criteria by which a...
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