Scientist II/Senior Scientist, Computational Biophysics (AI)

TL;DR

Scientist II/Senior Scientist, Computational Biophysics (Computational Biophysics/AI): Defining and validating biophysics tools and molecular simulation workflows for AI agents to accelerate drug discovery with an accent on statistical mechanics and free-energy methods. Focus on building robust RBFE/ABFE workflows, establishing scientific validation standards, and scaling simulations across GPU fleets.

Location: Cambridge, MA USA; London, UK; San Francisco, CA USA

Salary: $140,800 - $217,800 USD (for US-based positions)

Company

hirify.global is building Scientific Superintelligence to autonomously execute the scientific method across medicine, materials, and energy.

What you will do

• Define scientific requirements for agent-usable computational biophysics tools and decision-grade outputs.
• Design and validate molecular simulation workflows, including MM/GBSA and free-energy perturbation (RBFE/ABFE).
• Establish standards for system setup, force field selection, parameterization, and quality control.
• Collaborate with research engineers to turn scientific protocols into reliable APIs and guardrails for LLM agents.
• Build validation benchmarks and acceptance criteria for molecular dynamics and binding free-energy workflows.
• Scale validated workflows across large GPU fleets ensuring reproducibility and traceability.

Requirements

• PhD in computational biophysics, computational chemistry, physics, or a related field.
• Deep hands-on experience with molecular dynamics simulation, MM/GBSA, and RBFE/ABFE.
• Practical experience with OpenMM and OpenFE packages.
• Proven track record of modeling protein-ligand binding for scientific decision-making.
• Ability to translate complex scientific methods into operational tooling requirements and review standards.
• Strong cross-functional communication skills for collaborating with ML and engineering teams.

Nice to have

• Industry experience in structure-based or computational drug discovery programs.
• Familiarity with large-scale GPU simulation infrastructure or distributed scientific computing.
• Experience with cofolding, structure prediction, or ML-assisted molecular modeling methods.
• Experience integrating machine-learned interatomic potentials or hybrid force-field simulations.
• Comfort working with LLM agents or agentic workflow systems.

Culture & Benefits

• Competitive base compensation with bonus potential and generous early-stage equity.
• Comprehensive US benefits including medical, dental, vision, life, and disability insurance.
• Flexible time off and generous company-wide holidays.
• Paid parental leave and an educational assistance program.
• Commuter benefits and company-subsidized lunch for office-based employees.
• International benefits programs tailored to the local region.