Remote Senior Computational Chemist - Molecular Modeling

Placements24; Benoni; Hybrid; ZAR 2,461,000 - 3,445,000; Full time

Benefits offered by this job

Performance bonuses

Health insurance

Retirement plan

Fully remote

Job summary

Placements24 seeks a Senior Computational Chemist to join its fully remote R&D team. Leverage quantum mechanics, molecular dynamics, and cheminformatics to advance drug discovery and materials science across distributed collaborations.

You will develop workflows, mentor juniors, and apply cutting-edge computational methods to solve complex chemical problems while communicating findings to diverse audiences.

Qualifications

• PhD in Computational Chemistry, Theoretical Chemistry, Physical Chemistry, or related field with strong computational focus.
• Minimum of 6 years of experience in computational chemistry with molecular modeling and simulation.
• Expertise in QM/MM, MD, and free energy calculations.
• Proficiency with Gaussian, Schrödinger, AMBER, GROMACS.
• Strong Python or scripting skills; experience with cheminformatics tools like RDKit/OpenBabel.
• Excellent analytical, problem-solving, and remote collaboration skills.

Responsibilities

• Develop and apply QM/MM and MM simulations.
• Perform virtual screening, docking, and MD to identify candidates or materials.
• Analyze large datasets from computational studies for insights.
• Develop and maintain cheminformatics databases and tools.
• Collaborate with experimental teams to guide research strategies.
• Design custom workflows and scripts in Python or similar.
• Stay updated on computational chemistry advances and software.
• Mentor junior computational chemists and contribute to knowledge base.
• Contribute to project design and optimization with innovative approaches.

Skills

QM/MM calculations

Molecular dynamics

Free energy calculations

Python

RDKit/OpenBabel

Remote collaboration

Programming

Education

PhD in Computational Chemistry

Tools

Gaussian

Schrödinger

AMBER

GROMACS

Job description

About the Role

Our client, a global leader in scientific research and discovery, is seeking a highly skilled Senior Computational Chemist to join its fully remote R&D team. This is an exceptional opportunity to leverage your expertise in molecular modeling and simulation to drive innovation in drug discovery and materials science. You will work collaboratively with a distributed team of scientists, applying cutting‑edge computational techniques to solve complex chemical problems. The ideal candidate possesses a deep understanding of quantum mechanics, molecular dynamics, and cheminformatics, coupled with strong programming skills and a passion for virtual screening and property prediction. We are looking for a proactive individual who can independently manage research projects and contribute significantly to our scientific endeavors from anywhere. This role is central to accelerating our research pipelines through sophisticated in‑silico analysis.

Key Responsibilities

• Develop and apply advanced computational chemistry methods, including quantum mechanics (QM) and molecular mechanics (MM) simulations.
• Perform virtual screening, molecular docking, and molecular dynamics simulations to identify and characterize potential drug candidates or novel materials.
• Analyze and interpret large datasets generated from computational studies, providing key insights for experimental validation.
• Develop and maintain cheminformatics databases and tools to support drug discovery and materials design workflows.
• Collaborate closely with experimental chemists, biologists, and material scientists to guide research strategies and interpret results.
• Design and implement custom computational workflows and scripts using programming languages such as Python or Perl.
• Stay abreast of the latest advancements in computational chemistry, cheminformatics, and relevant software packages.
• Effectively communicate complex computational findings to both technical and non-technical audiences through reports and presentations.
• Mentor junior computational chemists and contribute to the overall knowledge base of the R&D team.
• Contribute to the design and optimization of research projects, proposing innovative computational approaches.

Requirements

• PhD in Computational Chemistry, Theoretical Chemistry, Physical Chemistry, or a related field with a strong computational focus.
• Minimum of 6 years of experience in computational chemistry, with a proven track record in molecular modeling and simulation.
• Expertise in QM/MM calculations, molecular dynamics simulations, and free energy calculations.
• Proficiency with standard computational chemistry software packages (e.g., Gaussian, Schrödinger, AMBER, GROMACS).
• Strong programming skills in Python or other scripting languages relevant to scientific computing.
• Experience with cheminformatics databases and tools (e.g., RDKit, OpenBabel).
• Excellent analytical, problem-solving, and data interpretation skills.
• Strong written and verbal communication skills, adept at remote collaboration.
• Ability to work independently and manage multiple projects in a dynamic, remote environment.
• A passion for applying computational methods to solve challenging scientific problems.

Benefits

• This role offers a highly competitive salary and comprehensive benefits package, including performance bonuses, excellent health insurance coverage, and a generous retirement savings plan.
• We provide extensive opportunities for professional growth, including access to advanced training, workshops, and support for attending leading scientific conferences.
• As a fully remote position, you will enjoy exceptional flexibility and work-life balance.

Join our innovative team and make a significant impact on scientific discovery from wherever you are.