Scientist II/Senior Scientist, Computational Biophysics

Your Impact at LILA 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 drug discovery system: computational chemistry helps judge whether agent-generated optimization strategies are chemically sensible, ML scientists build cofolding and low-data learning models, and research engineers help turn validated scientific protocols into reliable scalable infrastructure. What You'll Be Building Define the scientific requirements for agent-usable computational biophysics tools, including what inputs are required, what assumptions are acceptable, and what outputs are decision-grade. Design and validate molecular simulation workflows for drug discovery applications, including MM/GBSA and free-energy perturbation methods for relative and absolute binding free energies (RBFE/ABFE). Establish standards for system setup, force field selection, molecular pa