Computational Chemist – Remote Contract ($60/hr)

About the role

We are seeking a highly qualified Computational Chemist to join our team on a contract basis. The role focuses on designing, evaluating, and refining advanced computational chemistry workflows that support AI benchmarking and drug discovery initiatives. This is a fully remote position offering flexible weekly hours.

Key responsibilities

• Design, evaluate, and critique computational chemistry pipelines for AI model benchmarking.
• Provide expert insights on molecular simulations, electronic structure methods, and cheminformatics workflows.
• Assess and optimize simulation parameters and software configurations for accuracy and reproducibility.
• Analyze data from molecular dynamics, quantum chemistry, and drug discovery projects, delivering actionable recommendations.
• Guide the development and validation of chemistry‑related AI tools and models.
• Communicate complex scientific concepts clearly to both technical and non‑technical stakeholders.
• Document methodologies, findings, and best practices to ensure knowledge transfer across the team.

Required profile

• PhD in Chemistry, Computational Chemistry, or a closely related field, or equivalent industry/research experience.
• Deep expertise in computational chemistry methods and simulation‑heavy environments.
• Strong quantitative, analytical, and scientific reasoning abilities.
• Excellent written and verbal communication skills.
• Proven track record of rigorous scientific problem‑solving in complex chemistry domains.

Required skills

• Gaussian
• ORCA
• Psi4
• NWChem
• GROMACS
• LAMMPS
• AMBER
• RDKit
• OpenBabel
• Python