Computational Chemist, Modeling and Drug Design

Cambridge, MA
Mar. 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 biology to join our growing team starting in March 2021. You should have experience in molecular dynamics simulations of proteins and computer-aided drug design, and you should be passionate about using and building interdisciplinary, novel, technologies to facilitate drug discovery for currently undrugged targets.

Required Qualifications

  • Ph.D. in Computational Chemistry, Computational Biology, or a related field
  • Experience with:
    • Running and analyzing enhanced sampling molecular dynamics simulations
    • Intrinsically Disordered Proteins
    • Structure-based 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 related to Computational Chemistry/Biology, Drug Discovery, Machine Learning, or a related field
  • Experience with:
    • Developing algorithms related to molecular dynamics simulations, in silico screening, or structure-based drug design
    • Fragment-based drug discovery
    • Free Energy Perturbation
    • Force field parameterization
    • AI-powered drug discovery
    • Developing machine learning algorithms
    • Building and configuring cloud-based and/or local HPC clusters
  • Strong theoretical background in statistical mechanics, thermodynamics, quantum chemistry, and/or machine learning
  • Interest in application-specific hardware and quantum computing
  • Excellent oral and written communication skills


  • Initiate, monitor, and analyze protein simulations
  • Model the conformational ensemble of intrinsically disordered proteins
  • Develop new methodologies for modeling intrinsically disordered proteins and their interactions with ligands
  • Work closely with experimentalists and medicinal chemists to design and test drug molecules
  • Prepare figures/slides/documents for external presentations
  • Help shape the culture of New Equilibrium Biosciences
If interested, please apply via our google form by March 15th, 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!