Scientist II/Senior Scientist, Computational Biophysics

Lila Sciences
Cambridge, London, San Francisco
Workplace: OnsiteFull timeUSD 140,800 - 217,800 annuallyFunction: Research & Scientific (R&D)Education: phdSkills: ["Cross-functional communication"]

Define scientific requirements for agent-usable computational biophysics tools and design validated molecular simulation workflows for drug discovery. Build robust RBFE/ABFE (MM/GBSA and free-energy perturbation) pipelines with automated quality checks and acceptance criteria. Establish standards for system setup, force field selection, parameterization, sampling, analysis, and validation, partnering across computational science, ML, research engineering, and infrastructure to scale across large GPU fleets with scientific rigor.

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Lila Sciences
Lila Sciences
3 days ago

Scientist II/Senior Scientist, Computational Biophysics

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Source: Company careers pageValidated by: Fursa AI
Last checked: 21 hours agoStatus: Live

Job Summary

Define scientific requirements for agent-usable computational biophysics tools and design validated molecular simulation workflows for drug discovery. Build robust RBFE/ABFE (MM/GBSA and free-energy perturbation) pipelines with automated quality checks and acceptance criteria. Establish standards for system setup, force field selection, parameterization, sampling, analysis, and validation, partnering across computational science, ML, research engineering, and infrastructure to scale across large GPU fleets with scientific rigor.
Location: Cambridge, London, San Francisco
Workplace: Onsite
Employment Type: Full time
Job Function: Research & Scientific (R&D)
Seniority: Mid level

Key Responsibilities

  • •Define scientific requirements for agent-usable computational biophysics tools, including inputs, acceptable assumptions, and decision-grade outputs.
  • •Design and validate molecular simulation workflows for drug discovery, including MM/GBSA and relative/absolute binding free-energy methods (RBFE/ABFE).
  • •Establish standards for system setup, force field selection, parameterization, equilibration, sampling, analysis, and quality control.
  • •Build robust, validated RBFE/ABFE workflows with automated checks for chemical-series compatibility, ligand-pose consistency, and other conditions for trustworthy agent use.
  • •Work with research engineers to turn biophysics protocols into reliable tools, APIs, and guardrails; partner to scale validated workflows across large GPU fleets with reproducibility and traceability.

Pay and Benefits

Salary: USD 140,800 - 217,800 annually
Equity and Bonus:Equity
Perks:Health InsuranceDentalVisionLife InsuranceDisability InsurancePaid ParentalCommuter BenefitsBike SharePaid LeaveMeal Allowance

Key Requirements

  • •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 parameterizing molecular systems and validating that simulation setups are scientifically sound.
  • •Demonstrated history modeling protein-ligand binding and interpreting results for scientific decision-making.
Experience:Drug discoveryComputational biophysicsComputational chemistryMolecular simulation
Education:PhD / Doctorate
Skills:Cross-functional communication
Languages:English
Tech Stack:Molecular dynamicsMM/GBSAFree-energy perturbationRBFEABFEMolecular simulationForce fieldOpenMMOpenFELLM agentsAgentic workflow systemsGPUDistributed scientific computing

Company Brief

Lila Sciences
Develops AI-driven platforms to accelerate drug discovery and biological research by integrating machine learning with chemical and biological data to predict molecular properties, streamline candidate selection, and enable faster therapeutic development.
Industry: Biotech
Company Size: Small (11 to 50 employees)
Growth: Early Stage Startup
Funding: Seed
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