Computational Theoretical Chemist I: AI-Driven Drug Discovery

AIT Community; Boston (MA); Hybrid; USD 120,000 - 180,000; Full time

Benefits offered by this job

Competitive compensation

Above market benefits

Generous vacation and parental leave

Super cool team building activities

Job summary

1910 in Boston, MA is seeking a Computational Theoretical Chemist to lead programs across therapeutic modalities, targets, and indications, collaborating with Biology, Medicinal Chemistry, ML Engineering, and AI Research to translate computational hits into experimental leads.

You will advance QC methods, MD simulations, and free energy calculations, publish provisional patents and papers, and present at conferences.

Qualifications

• PhD in computational chemistry or related field.
• Expertise in QC methods, DFT, MD simulations, free energy methods (FEP/TI), QM/MM.
• Experience with solvation models, PES, and conformational sampling.
• Proficient in Python and Bash for workflows.

Responsibilities

• Own computational chemistry programs across modalities and targets.
• Collaborate with Biology, Medicinal Chemistry, ML Engineering and AI Research.
• Publish provisional patents and peer‑reviewed papers; present at conferences.
• Validate cellular hits in animal models and contribute to IND‑enabling work.

Education

PhD in computational chemistry or related discipline

Tools

ORCA

xTB

CREST

GROMACS

OpenMM

Schrodinger

MOE

CRESSET

AWS

Azure

Job description

1910 in Boston, MA is seeking a Computational Theoretical Chemist to lead programs across therapeutic modalities, targets, and indications, collaborating with Biology, Medicinal Chemistry, ML Engineering, and AI Research to translate computational hits into experimental leads.

You will advance QC methods, MD simulations, and free energy calculations, publish provisional patents and papers, and present at conferences.