Computational Chemist, Computational Drug Design

Cambridge, MA
Aug – Sep 2021
New Equilibrium Biosciences discovers drugs that target intrinsically disordered proteins through its integrated computational-experimental platform, with the mission of creating transformative medicines for patients with cancers and neurodegenerative disorders. We are seeking a PhD-level scientist with a background in computational chemistry or computational biology to join our growing team starting in August-September 2021. You should have experience in computer-aided drug design, and you should be excited to design drugs for currently undrugged targets as part of an interdisciplinary team.

Required Qualifications

  • Ph.D. (or M.S. with 3+ years in similar industry role) in Computational Chemistry, Computational Biology, or a related field
  • Experience with computational drug design
  • Positive attitude and passion for New Equilibrium’s goals
  • Out-of-box thinker committed to rigorous scientific work

Desired Qualifications

  • Postdoc/Industry experience in computational drug design
  • Experience with:
    • Virtual screening and docking
    • Developing algorithms related to in silico screening or structure-based drug design
    • Fragment-based drug discovery
    • Free Energy calculations
    • Collaborating with interdisciplinary teams to design drugs, including synthetic chemists, medicinal chemists, biophysicists, and modelers
    • AI-based drug discovery
    • Intrinsically disordered proteins
  • Strong theoretical background in statistical mechanics, thermodynamics, quantum chemistry, medicinal chemistry, and/or machine learning
  • Excellent oral and written communication skills


  • Design and optimize ligands for regulating intrinsically disordered proteins
  • Work closely with experimentalists, modelers, and medicinal chemists to design and test drug molecules
  • Develop new drug design approaches specific to intrinsically disordered protein targets
  • Manage relationships with multiple CROs
  • Prepare figures/slides/documents for external presentations
  • Help shape the culture of New Equilibrium Biosciences
If interested, please apply via our google form by July 26th, 2021.  We will be reviewing applications as they come in, so apply now and join us in our mission of creating new medicines for life-threatening diseases!