Senior Computational Chemist

Placements24; Pretoria; Hybrid; ZAR 900,000 - 1,300,000; Full time

Benefits offered by this job

Health insurance

Hybrid work model

Professional development opportunities

Conferences and training

Wellness programs

Stock purchase plan options

Job summary

Placements24 in Pretoria is seeking a Senior Computational Chemist to advance drug discovery using quantum mechanics, MD, and AI/ML approaches. You will design novel candidates, optimize lead compounds, and collaborate across chemistry, biology, and computer science teams.

The role emphasizes mentorship, tool development, and staying at the forefront of computational chemistry. Hybrid work and access to leading software enable impactful research and patient outcomes.

Qualifications

• PhD in Computational Chemistry, Cheminformatics or related field.
• Minimum of 5 years post-doctoral or industry experience.
• Expertise in molecular modeling, QM/MM and MD simulations.
• Strong cheminformatics background including QSAR and descriptors.
• Proficiency in Python and libraries (RDKit, NumPy, SciPy).
• Experience with Schrödinger/OpenMM/GROMACS/Gaussian and ML frameworks.

Responsibilities

• Run quantum mechanical and molecular dynamics simulations for reactions and interactions.
• Apply cheminformatics for virtual screening and library design.
• Develop ML models for QSAR and ADMET in drug discovery.
• Collaborate with medicinal chemists to design novel molecules.
• Analyze simulation data and provide actionable insights.
• Contribute to tool development, workflows, and documentation.
• Stay current with advances in computational chemistry and AI in drug discovery.
• Present findings to teams and at conferences.
• Mentor junior computational chemists and support team growth.
• Maintain thorough documentation of methods and results.

Skills

Python

RDKit

NumPy

SciPy

QM/MM

Molecular modeling

Education

PhD in Computational Chemistry

Tools

Schrödinger

OpenMM

GROMACS

Gaussian

RDKit

TensorFlow

PyTorch

Job description

About the Role

Our client is a global leader in pharmaceutical research and development, committed to discovering and delivering life-saving medicines. We are seeking a talented Senior Computational Chemist to join our innovative drug discovery team in Pretoria . This role offers an exciting opportunity to leverage computational approaches, including molecular modeling, cheminformatics, and AI/ML, to design novel drug candidates and optimize lead compounds. You will work at the intersection of chemistry, biology, and computer science, contributing directly to our pipeline of next-generation therapeutics. The ideal candidate will possess a strong theoretical foundation in quantum mechanics and statistical mechanics, coupled with practical experience in applying computational tools to solve complex chemical and biological problems. You will collaborate closely with medicinal chemists, biologists, and pharmacologists to accelerate the drug discovery process. This position requires a proactive, results-oriented individual with a passion for innovation and a commitment to scientific excellence. Join us in making a tangible difference in patient lives through groundbreaking research.

Key Responsibilities

• Perform quantum mechanical and molecular dynamics simulations to study chemical reactions and molecular interactions.
• Apply cheminformatics techniques for virtual screening, compound library design, and property prediction.
• Develop and implement machine learning models for drug discovery applications (e.g., QSAR, ADMET prediction).
• Collaborate with medicinal chemists to design novel molecules with desired pharmacological profiles.
• Analyze and interpret simulation data to provide actionable insights for drug design efforts.
• Contribute to the development and validation of computational tools and workflows.
• Stay updated on the latest advancements in computational chemistry, cheminformatics, and AI in drug discovery.
• Present research findings to internal teams and at scientific conferences.
• Mentor junior computational chemists and contribute to team growth.
• Maintain clear and comprehensive documentation of computational methods and results.

Requirements

• PhD in Computational Chemistry, Cheminformatics, or a related field.
• Minimum of 5 years of post-doctoral or industry experience in computational chemistry.
• Proven expertise in molecular modeling, QM/MM, MD simulations, and QM calculations.
• Strong background in cheminformatics, including QSAR, molecular descriptors, and similarity searching.
• Proficiency in programming languages such as Python and experience with relevant libraries (e.g., RDKit, NumPy, SciPy).
• Familiarity with molecular modeling software (e.g., Schrödinger, OpenMM, GROMACS, Gaussian).
• Experience with machine learning frameworks (e.g., TensorFlow, PyTorch) is highly desirable.
• Excellent analytical and problem-solving skills.
• Strong communication and collaboration abilities.
• Demonstrated ability to work effectively in a multidisciplinary team.

Benefits

• Competitive salary and bonus structure.
• Comprehensive health, dental, and vision insurance plans.
• Generous annual leave and paid holidays.
• Opportunities for professional development and attending scientific conferences.
• Access to leading computational resources and software.
• Retirement savings plan with employer match.
• Hybrid work model allowing for work-life balance.
• Collaborative and scientifically stimulating work environment.
• Employee wellness programs.
• Stock purchase plan options.