Senior Computational Chemist - Molecular Dynamics

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

About the Role Our client is a leading pharmaceutical research company renowned for its innovative approach to drug discovery. We are seeking a highly skilled Senior Computational Chemist to join our dynamic team in Polokwane, Limpopo . This role will focus on employing advanced computational chemistry techniques, particularly molecular dynamics simulations, to understand molecular interactions, predict drug properties, and guide lead optimization efforts. You will work closely with experimental chemists and biologists to accelerate the drug discovery pipeline. The ideal candidate possesses a deep understanding of chemical principles, extensive experience with simulation software, and a proven ability to interpret and apply computational results to solve complex biological problems. This is an exciting opportunity to contribute to life-saving research within a collaborative and intellectually stimulating environment in Polokwane .

Key Responsibilities

• Design and execute molecular dynamics (MD) simulations to study protein-ligand interactions, protein folding, and membrane dynamics.
• Develop and validate computational models for predicting drug efficacy, toxicity, and pharmacokinetic properties.
• Perform quantum mechanical (QM) calculations for electronic structure analysis and reaction mechanism studies.
• Integrate results from MD simulations with other computational methods (e.g., docking, QSAR) and experimental data.
• Collaborate with medicinal chemists and biologists to guide compound design and selection.
• Develop custom scripts and workflows to automate computational tasks and analyze simulation data.
• Stay current with the latest advancements in computational chemistry, software, and hardware.
• Communicate research findings effectively through reports, presentations, and publications.
• Mentor junior computational chemists and support the computational infrastructure.
• Contribute to the strategic planning of computational chemistry efforts within the R&D department.

Requirements

• Ph.D. in Computational Chemistry, Theoretical Chemistry, Cheminformatics, or a related field.
• Minimum of 7 years of post-doctoral or relevant industry experience in computational chemistry.
• Extensive hands‑on experience with molecular dynamics simulation packages (e.g., AMBER, GROMACS, NAMD).
• Proficiency in quantum chemistry software (e.g., Gaussian, ORCA) and molecular modeling tools.
• Strong programming skills in Python or other scripting languages for data analysis and workflow automation.
• Solid understanding of statistical mechanics, thermodynamics, and organic/physical chemistry principles.
• Experience with Linux/Unix environments and high‑performance computing clusters.
• Excellent analytical and problem‑solving abilities.
• Strong communication and interpersonal skills, with the ability to collaborate effectively in a multidisciplinary team.
• Publication record in reputable computational chemistry journals is highly desirable.

Benefits

• Our client offers a highly competitive salary and a comprehensive benefits package for this Senior Computational Chemist position in Polokwane .
• This includes performance-related bonuses, generous retirement fund contributions, and comprehensive health insurance (medical, dental, vision).
• We invest in our employees' professional growth through opportunities for attending key scientific conferences, workshops, and access to advanced training programs.
• The hybrid work model offers a balance between focused research at our Limpopo facility and flexible remote work.
• Employees benefit from working with cutting‑edge computational resources and a collaborative team dedicated to advancing pharmaceutical research.
• Our client fosters a culture of innovation and provides clear pathways for career advancement for high‑performing individuals.