LILA has created the world's first Operating System for Science powered by Scientific Superintelligence™. Backed by General Catalyst.
About the role
Lila Sciences is seeking a Computational Biophysics Scientist to help ensure that our AI agents can use biophysics tools in ways that are scientifically correct, reliable, and useful for drug discovery. This person will define how biophysics experiments should be set up, parameterized, validated, and exposed as tools for automated scientific workflows.
What they're looking for
- PhD or equivalent experience in computational biophysics, computational chemistry, chemical physics, biophysics, physics, chemistry, or a related field
- Deep hands-on experience with molecular dynamics simulation, MM/GBSA, and free-energy perturbation methods for RBFE and ABFE
- Practical experience with open-source molecular simulation and free-energy packages, with strong preference for OpenMM and OpenFE
- Strong understanding of how to parameterize molecular systems and validate that simulation setups are scientifically sound
- Demonstrated history of modeling protein-ligand binding and interpreting results for scientific decision-making
- Ability to reason from biophysical first principles while also building practical workflows that other teams can use
More about this role
Lila Sciences is seeking a Computational Biophysics Scientist to help ensure that our AI agents can use biophysics tools in ways that are scientifically correct, reliable, and useful for drug discovery. This person will define how biophysics experiments should be set up, parameterized, validated, and exposed as tools for automated scientific workflows.
The role sits at the intersection of computational biophysics, molecular simulation, and agentic platform design. You will work with computational scientists, research engineers, ML scientists, and drug discovery teams to build a scalable biophysics platform capable of running across hundreds of GPUs while preserving scientific rigor. This is a hands-on scientific role: the expectation is not heavy production software engineering, but strong ownership of the scientific logic, validation standards, and tool requirements that make automated biophysics trustworthy.
This role is differentiated from the broader computational chemistry position by its depth in statistical mechanics, molecular simulation, and the theory, setup, and validation of relative and absolute binding free-energy methods.
This role is one part of a broader agentic...
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