Senior Computational Chemist: Molecular Modeling Leader

Placements24; United States; Hybrid; USD 73,000 - 128,000; Full time

Benefits offered by this job

Hybrid work model

Relocation assistance

Comprehensive benefits

Job summary

Placements24 is seeking an experienced Senior Computational Chemist to lead advanced projects in molecular modeling and simulation. The role blends theoretical work with collaboration with experimental teams to guide discovery in pharma and materials science, based in Welkom, Free State, ZA, on a hybrid schedule.

You will apply DFT, MD, and Monte Carlo methods; design in silico experiments; mentor junior chemists; publish results; and contribute to IP.

Qualifications

• Ph.D. in Computational Chemistry or related field with strong computational focus.
• Minimum of 7 years applying computational chemistry techniques to chemical problems.
• Proficiency with quantum chemistry software (Gaussian/ORCA/NWChem) and MD packages (GROMACS/AMBER).
• Strong programming skills in Python and C++, with scripting for automation.
• Deep understanding of quantum mechanics, statistical mechanics, and physical organic chemistry.
• Experience in developing and validating molecular force fields or QM/MM methods.
• Excellent data analysis and visualization skills; strong written communication.

Responsibilities

• Develop and apply computational chemistry methods, including DFT, MD, and Monte Carlo simulations.
• Design and execute in silico experiments to predict properties and interactions.
• Collaborate with experimental teams to interpret results and guide research directions.
• Develop and validate new computational models and algorithms.
• Analyze large datasets from simulations and produce clear reports.
• Contribute to IP through publications and patent work.
• Mentor junior computational chemists and provide guidance.
• Stay current with software advances and methodologies.
• Optimize workflows for efficiency and accuracy.
• Present findings to internal teams and at conferences.

Skills

Quantum chemistry

Python

C++

Data analysis

Publication

Education

PhD in Computational Chemistry

Tools

Gaussian

ORCA

NWChem

GROMACS

AMBER

Job description

Placements24 is seeking an experienced Senior Computational Chemist to lead advanced projects in molecular modeling and simulation. The role blends theoretical work with collaboration with experimental teams to guide discovery in pharma and materials science, based in Welkom, Free State, ZA, on a hybrid schedule.

You will apply DFT, MD, and Monte Carlo methods; design in silico experiments; mentor junior chemists; publish results; and contribute to IP.