Computational Chemistry Scientist

Job Summary

A company is looking for a Scientist, Computational Chemistry.

Key Responsibilities

• Analyze protein targets for ADMET and off-targets, focusing on conformations and binding site flexibility
• Run and refine small-molecule docking, molecular dynamics, and free energy perturbation simulations
• Apply cheminformatics tools and machine learning methods for molecular property prediction and model validation

Required Qualifications

• Ph.D. in computational chemistry, structural biology, biophysics, or a related field
• 2+ years of postdoctoral or industry experience in structure-based modeling
• Hands-on expertise with free energy perturbation techniques and simulation platforms
• Experience with RDKit and machine learning methods for molecular property modeling
• Programming experience in Python and familiarity with relevant tools like MDAnalysis or PyMOL APIs