Principal Research Scientist - Computational Chemistry

Placements24; Sandton; Hybrid; ZAR 1,200,000 - 2,000,000; Full time

Job summary

Placements24 is seeking a distinguished Principal Research Scientist in Computational Chemistry to lead advanced modeling and simulation efforts. This fully remote, senior-level role shapes drug discovery and materials science strategy from anywhere in the world.

You will guide computational research direction, develop novel algorithms, and collaborate with experimental teams to predict molecular behavior while fostering a remote-first science culture.

Qualifications

• Ph.D. in Computational Chemistry, Theoretical Chemistry, or related field with strong computational focus.
• 10+ years of progressive experience in computational chemistry with significant leadership responsibilities.
• Expertise in quantum chemistry (e.g., DFT), molecular dynamics, statistical mechanics, and cheminformatics.
• Proficiency in Python and C++ and experience with HPC environments.
• Demonstrated ability to lead remote research projects and collaborate with diverse teams.

Responsibilities

• Lead development and application of computational chemistry methods for molecular modeling, reaction prediction, and materials design.
• Design and execute high-performance computing simulations using quantum mechanical and molecular mechanics approaches.
• Develop and implement machine learning models for predicting chemical properties and guiding experimental design.
• Collaborate with experimental teams to interpret data and provide predictive insights.
• Mentor junior computational scientists and contribute to strategic vision of the group.
• Stay abreast of advancements in computational chemistry, algorithms, and software development.

Skills

Quantum chemistry

Molecular dynamics

Statistical mechanics

Cheminformatics

Python

C++

High-performance computing

Remote leadership

Education

PhD in Computational Chemistry

Tools

HPC

Job description

About the Role

Our client is seeking a distinguished Principal Research Scientist in Computational Chemistry to lead their advanced modeling and simulation efforts. This is a fully remote, senior-level position offering the opportunity to make a significant impact on drug discovery and materials science from anywhere in the world. You will guide the strategic direction of computational research, develop novel algorithms and methodologies, and collaborate with experimental teams to interpret and predict molecular behavior. The ideal candidate possesses deep expertise in theoretical chemistry, quantum mechanics, molecular dynamics, and machine learning applied to chemical problems, driving innovation through virtual research and fostering a collaborative, remote-first scientific culture.

Key Responsibilities

• Lead the development and application of computational chemistry methods for molecular modeling, reaction prediction, and materials design.
• Design and execute high-performance computing simulations using quantum mechanical and molecular mechanics approaches.
• Develop and implement machine learning models for predicting chemical properties and guiding experimental design.
• Collaborate closely with experimental research teams to interpret complex data and provide predictive insights.
• Mentor and guide junior computational scientists and contribute to the strategic vision of the computational chemistry group.
• Stay abreast of cutting-edge advancements in computational chemistry, algorithms, and software development.

Requirements

• Ph.D. in Computational Chemistry, Theoretical Chemistry, or a related field with a strong computational focus.
• 10+ years of progressive experience in computational chemistry, with significant leadership responsibilities.
• Expertise in quantum chemistry (e.g., DFT), molecular dynamics, statistical mechanics, and cheminformatics.
• Proficiency in programming languages (e.g., Python, C++) and experience with high-performance computing environments.
• Demonstrated ability to lead remote research projects and collaborate effectively with diverse scientific teams.

Benefits

• An industry-leading salary and substantial bonus potential for a Principal role.
• Full remote work flexibility, allowing for global contribution.
• Equity options and comprehensive benefits package.
• Significant budget for professional development, conferences, and access to cutting-edge computational resources.
• Opportunity to shape the future of computational science within a pioneering organization.