Senior Computational Chemist - Molecular Modeling and Simulation

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

About the Role

Our client, a prominent scientific research and development organization based in Pretoria, Gauteng , is actively seeking a Senior Computational Chemist with extensive expertise in molecular modeling and simulation. This key role involves leveraging advanced computational techniques to design and study novel chemical entities with potential therapeutic applications. You will play a crucial part in our drug discovery pipeline, providing critical insights into molecular interactions, reaction mechanisms, and material properties. This position is ideal for a seasoned scientist eager to contribute to impactful research within a collaborative and resource-rich environment in Pretoria . You will work closely with synthetic chemists and biologists to guide experimental efforts and accelerate the pace of innovation. The role is based at our advanced research center in Pretoria , requiring full-time presence to facilitate direct collaboration with experimental teams and access to specialized computational facilities.

Key Responsibilities

• Perform and interpret high-level quantum mechanical (QM) and molecular mechanics (MM) calculations to investigate chemical reactions, molecular properties, and binding affinities.
• Develop and apply computational models for virtual screening, hit-to-lead optimization, and structure-based drug design.
• Utilize molecular dynamics (MD) simulations to study the behavior of molecules in solution and their interactions with biological targets.
• Collaborate with synthetic chemists to design target molecules with desired properties and guide synthetic routes.
• Work with biologists to understand structure-activity relationships (SAR) and to identify key molecular determinants of biological activity.
• Develop and validate new computational methods and protocols tailored to specific research challenges.
• Communicate research findings effectively through reports, presentations, and publications.
• Mentor junior scientists and contribute to the scientific development of the computational chemistry group.

Requirements

• Ph.D. in Computational Chemistry, Theoretical Chemistry, Physical Chemistry, or a closely related field.
• Minimum of 6 years of hands-on experience in applying computational chemistry methods to problems in drug discovery or materials science.
• Proficiency with standard computational chemistry software packages (e.g., Gaussian, Schrodinger Suite, MOE, Materials Studio).
• Strong understanding of quantum mechanics, statistical mechanics, and molecular modeling principles.
• Experience with scripting languages (e.g., Python) for workflow automation and data analysis.
• Familiarity with high-performance computing (HPC) environments is essential.
• Excellent analytical and problem-solving skills, with a keen eye for detail.
• Strong written and verbal communication skills, with the ability to present complex scientific information clearly.

Benefits

• We offer an attractive salary and comprehensive benefits package, including health insurance, retirement planning, and paid leave.
• Opportunities for continuous learning and professional growth, such as attending scientific conferences and workshops, are actively supported.
• Our cutting-edge research facility in Pretoria provides access to powerful computational resources.
• Join a dedicated team focused on innovative research and development in a supportive and dynamic environment.
• Working in Pretoria offers a blend of professional opportunity and a high quality of life.