Modulus currently has the following opening in the Advanced Computation Group.

Position: Computational Chemist

Location: Cambridge, MA (remote work may be considered for exceptional candidates)

Job Description: Modulus Discovery is seeking a qualified computational chemist to fill an opening in our Advanced Computation Group. The successful candidate will work closely with our R&D team including our head of computational chemistry, medicinal chemistry team, biology team, consultants, advisors, and our CROs to help advance our drug discovery programs and drug discovery collaborations.

The purpose of the Advanced Computation Group is to focus on large-scale calculations (including MD, accelerated MD, Simulation-based activity predictions, and AI) to propose and evaluate large numbers of new compounds and rank order them for synthesis and screening. Additionally, the team builds, tests, and maintains our computational drug discovery platform. Specific tasks likely to be performed by members of the group include (but are not limited to) the following.

  • Run large number of molecular dynamics simulations and related accelerated methods to evaluate new target structures or compound ideas
  • Run free energy predictions on a large number of compounds to rank order new proposed compounds
  • Generate large numbers of compound proposals using any method, including virtual library construction, SBDD, LBDD, pharmacophore methods
  • Run virtual screens to find new hits/leads
  • Develop, maintain, and improve our computational platform and workflows
  • Write new scripts/code to implement workflows that enable large-scale analyses of compounds and targets
  • Propose new compound designs based on traditional CADD methods
  • Perform structural analysis to evaluate new targets, including druggability analysis, selectivity analysis, sequence analysis, etc.
  • Improve compound physico-chemical / ADMET properties using traditional CADD methods and advanced AI methods (including QM, chemoinformatics, etc.)

Successful candidates are expected to be self-driven and able to make strategic decisions based on project need and overall R&D and company strategy. Candidates are expected to communicate and present their work both in internal meetings and to external partners and collaborators.

Desired capabilities and previous experiences:

  • Experience with Schrodinger, Openeye, Cresset, Amber, openMM or other related computational chemistry software.
  • Experience with free energy simulations
  • Computational chemistry experience in the biotech or pharma industry
  • Demonstrated impact on drug discovery campaigns from a track record of publications and/or patents
  • Linux operating system, HPC/GPU,  and cloud computing environment experience
  • Some programming experience in a relevant language such as python, perl, C++, Java etc.
  • Ability to balance multiple projects at once in a fast-paced environment
  • Excellent verbal and written communication skills
  • A PhD in computational chemistry or related field

Please email your resume / CV to to be considered for this position.