Associate Director of Computational Chemistry

Associate Director of Computational Chemistry

On-site / Full-time

Cambridge, MA

Our client is a Series C, pre-IPO oncology discovery company in Cambridge with well recognized founders and innovative opening clinical trials. Reporting to the Head of Computational Drug Discovery, you will provide molecular modeling support towards, but not limited to, targeted screening library designs, hit-to-lead progression using multi-objective optimization, initiating new projects, new drug-target assessments and advancing drug-pipeline projects towards clinic.

If this sounds like a fit for you, please contact and schedule a time with me to connect!


  • Develop or implement 3D modeling techniques for sampling peptide conformations in different physiological conditions
  • Analyze and derive 3D peptide-structure relationships
  • Explore and implement machine learning techniques into 3D modeling pipelines
  • Help build a team and lead and mentor junior scientists
  • Establish and manage external collaborations



  • PhD in Computational Chemistry or related scientific field with 8+ years of industry experience
  • Strong understanding of peptide structure-property relationships
  • Expertise in peptide folding and docking, structure-based design (receptor and ligand-based), scaffold hopping, docking and conformational analysis
  • Experience with peptide modeling environments and methods (ICM, Rosetta, enhanced sampling MD, Monte Carlo)
  • Expertise with 3D biomolecular modeling that incorporates constraints from NMR, CryoEM or other structural, biochemical data
  • Demonstrated understanding of critical assessment of molecule-property data and predictive model quality
  • Strong scientific programming skills (Python ideally) in a Linux environment
  • Familiarity with modeling pipelining tools
  • Experience with enterprise informatics systems
  • Familiarity with cloud computing environments (AWS or Google)
  • Able to work on-site and attend in-person meetings


All resumes will be kept strictly confidential until you choose to pursue a specific opportunity with one of our clients.