Research Scientist - Molecular Modeling

Placements24; Rustenburg; Hybrid; ZAR 900,000 - 1,500,000; Full time

Benefits offered by this job

Health insurance

Hybrid work

Professional development

State-of-the-art computational tools

Annual leave and sick leave

Job summary

Placements24 invites a Research Scientist specializing in Molecular Modeling to join our client’s scientific team in a hybrid role at Rustenburg, North West. The position focuses on virtual screening, binding affinity prediction, and mechanistic insights to advance drug discovery.

The candidate will lead MD simulations, docking, and tool development, collaborating across disciplines to accelerate medicinal chemistry projects and publish findings where applicable.

Qualifications

• PhD in Computational Chemistry, Molecular Modeling, Cheminformatics or related discipline.
• Proficiency with molecular modeling software and applied drug discovery experience.
• Strong analytical, scripting and HPC skills.

Responsibilities

• Utilize molecular modeling techniques including MD simulations, docking, and free energy calculations for drug design.
• Develop computational methods to predict structure, function and interactions of biomolecules and small molecules.
• Collaborate with chemists and biologists to design novel compounds with desired properties.
• Analyze simulation data and translate results into actionable insights for validation.

Skills

Molecular modeling

Python scripting

HPC experience

Communication skills

Education

PhD in Computational Chemistry

Tools

Schrödinger Suite

GROMACS

AMBER

NAMD

AutoDock

Job description

About the Role

Our client, a cutting-edge pharmaceutical research company, is seeking a talented and innovative Research Scientist specializing in Molecular Modeling to join their esteemed scientific team. This role is crucial for advancing drug discovery and development through sophisticated computational techniques. The position offers a stimulating hybrid work model, allowing for a blend of focused remote work and collaborative on‑site engagement at our Rustenburg, North West, ZA facility. You will be at the frontier of designing novel therapeutic candidates by virtually screening compounds, predicting binding affinities, and elucidating molecular mechanisms of action. This is an exceptional opportunity to contribute to impactful research that aims to improve patient outcomes. We are looking for a candidate with a strong theoretical foundation in molecular dynamics, quantum mechanics, and computational chemistry, coupled with practical experience in applying these principles to real‑world drug discovery challenges.

Key Responsibilities

• Utilize advanced molecular modeling techniques, including molecular dynamics simulations, docking, and free energy calculations, to guide drug design efforts.
• Develop and apply computational methods to predict the structure, function, and interactions of biological macromolecules and small molecules.
• Collaborate closely with medicinal chemists, biologists, and pharmacologists to design novel compounds with desired therapeutic properties.
• Analyze and interpret simulation data, translating complex results into actionable insights for experimental validation.
• Contribute to the development of new computational tools and workflows to enhance the efficiency and accuracy of the drug discovery process.
• Stay abreast of the latest advancements in computational chemistry, molecular modeling software, and relevant biological sciences.
• Prepare detailed reports and present findings to internal research teams and external collaborators.
• Maintain comprehensive records of all computational experiments and analyses.
• Assist in the evaluation and implementation of new software and hardware for computational chemistry applications.

Requirements

• Ph.D. in Computational Chemistry, Molecular Modeling, Cheminformatics, or a related discipline.
• Demonstrated experience in applying molecular modeling techniques to drug discovery projects.
• Proficiency with molecular modeling software packages (e.g., Schrödinger Suite, GROMACS, AMBER, NAMD, AutoDock).
• Strong understanding of underlying theoretical principles, including quantum mechanics and statistical mechanics, as applied to molecular systems.
• Experience with scripting languages (e.g., Python) for automation and data analysis.
• Familiarity with biological targets and mechanisms of action in relevant therapeutic areas.
• Excellent analytical and problem‑solving skills, with a meticulous attention to detail.
• Strong communication and interpersonal skills, with the ability to work effectively in a collaborative, hybrid team environment.
• Experience with Linux/Unix operating systems and high‑performance computing (HPC) environments is essential.
• A publication record in peer‑reviewed journals demonstrating expertise in the field.

Benefits

• Our client offers a competitive salary commensurate with experience, along with a comprehensive benefits package.
• This includes excellent health, dental, and vision insurance.
• The hybrid work arrangement provides flexibility and work‑life balance.
• Opportunities for professional growth through conferences, training, and continued education are actively supported.
• Employees have access to state‑of‑the‑art computational resources and modern laboratory facilities.
• A generous annual leave allowance is provided, along with paid sick leave.
• A retirement savings plan with employer contributions is available.
• Our client fosters a collaborative and innovative work environment where scientific curiosity and contribution are highly valued.