Senior Computational Chemist — Hybrid MD/QM Specialist

Placements24; Polokwane; Hybrid; ZAR 1,200,000 - 1,800,000; Full time

Benefits offered by this job

Hybrid work model

Health insurance

Conference opportunities

Job summary

Placements24 seeks a Senior Computational Chemist in Polokwane, Limpopo, to lead molecular dynamics studies and integrate MD results with other computational methods. The role collaborates closely with chemists and biologists to guide lead optimization and drug discovery. A PhD and extensive MD experience are essential for success.

You will work with state‑of‑the‑art HPC resources in a hybrid work setting, with opportunities for professional growth, conferences, and advanced training.

Qualifications

• PhD in Computational/ Theoretical Chemistry or related field.
• 7+ years post-PhD experience in computational chemistry.
• Hands-on experience with molecular dynamics packages (AMBER, GROMACS, NAMD).
• Proficiency in Python or other scripting languages for data analysis and workflows.
• Strong knowledge of statistical mechanics, thermodynamics, and organic/physical chemistry.
• Experience with Linux/Unix HPC environments.
• Excellent analytical, problem-solving, and communication skills.

Responsibilities

• Design and run molecular dynamics simulations to study protein-ligand interactions, folding, and membranes.
• Develop and validate models to predict drug efficacy, toxicity, and PK properties.
• Perform QM calculations for electronic structure and reaction mechanisms.
• Integrate MD outputs with docking, QSAR, and experimental data.
• Collaborate with chemists and biologists to guide compound design.
• Create scripts and workflows to automate computational tasks and analyze data.
• Mentor junior researchers and contribute to R&D planning.

Education

Ph.D. in Computational Chemistry, Theoretical Chemistry, Cheminformatics, or related field

Tools

AMBER

GROMACS

NAMD

Gaussian

ORCA

Job description

Placements24 seeks a Senior Computational Chemist in Polokwane, Limpopo, to lead molecular dynamics studies and integrate MD results with other computational methods. The role collaborates closely with chemists and biologists to guide lead optimization and drug discovery. A PhD and extensive MD experience are essential for success.

You will work with state‑of‑the‑art HPC resources in a hybrid work setting, with opportunities for professional growth, conferences, and advanced training.