Senior Computational Chemist: Molecular Modeling & Design

Placements24; Pretoria; On-site; ZAR 900,000 - 1,500,000; Full time

Benefits offered by this job

Health insurance

Retirement planning

Paid leave

Professional development

Access to HPC resources

Job summary

Placements24 is seeking a Senior Computational Chemist for a leading scientific R&D organization in Pretoria. You will apply quantum mechanics, MD simulations, and structure-based design to drive drug discovery and materials science, guiding experiments and enabling rapid innovation.

You will collaborate with synthetic chemists and biologists, mentor junior scientists, and develop new computational methods at a state-of-the-art facility with access to powerful HPC resources in Pretoria.

Qualifications

• Ph.D. in Computational Chemistry, Theoretical Chemistry, Physical Chemistry, or related field.
• Minimum of 6 years of hands-on experience in computational chemistry for drug discovery or materials science.
• Proficiency with Gaussian, Schrödinger Suite, MOE and Materials Studio.
• Strong knowledge of quantum mechanics, statistical mechanics and molecular modeling.
• Experience with Python scripting for workflows and data analysis.
• Familiarity with high-performance computing (HPC) environments.
• Excellent analytical and problem-solving abilities with attention to detail.
• Strong written and verbal communication skills.

Responsibilities

• Perform high-level QM and MM calculations to study reactions, properties and binding.
• Develop models for virtual screening, hit-to-lead, and structure-based design.
• Use MD simulations to study molecular behavior and interactions.
• Collaborate with chemists to design target molecules and guide routes.
• Work with biologists to understand SAR and molecular determinants.
• Develop and validate new computational methods and protocols.
• Communicate findings via reports, presentations, and publications.
• Mentor junior scientists and contribute to the group’s development.

Skills

Python scripting

HPC environments

Analytical skills

Communication skills

Education

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

Tools

Gaussian

Schrodinger Suite

MOE

Materials Studio

Job description

Placements24 is seeking a Senior Computational Chemist for a leading scientific R&D organization in Pretoria. You will apply quantum mechanics, MD simulations, and structure-based design to drive drug discovery and materials science, guiding experiments and enabling rapid innovation.

You will collaborate with synthetic chemists and biologists, mentor junior scientists, and develop new computational methods at a state-of-the-art facility with access to powerful HPC resources in Pretoria.