Senior Computational Chemist - Molecular Modeling

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

About the Role

Our client is seeking an experienced Senior Computational Chemist to lead advanced projects in molecular modeling and simulation. This role is pivotal in leveraging computational tools to predict chemical reactions, design novel molecules, and understand complex chemical systems, primarily for pharmaceutical and materials science applications. You will work closely with experimental teams, providing critical theoretical insights to guide discovery efforts. This position is located in **Welkom, Free State, ZA**, and operates under a hybrid work model, combining focused computational work with collaborative team interactions. The ideal candidate possesses a strong background in quantum chemistry, force field methods, and programming, coupled with excellent problem-solving skills and a passion for applying computational chemistry to solve real-world challenges. Join a dedicated team driving innovation through molecular simulation.

Key Responsibilities

• Develop and apply computational chemistry methods, including DFT, molecular dynamics, and Monte Carlo simulations.
• Design and execute in silico experiments to predict molecular properties, reactivity, and interactions.
• Collaborate with experimental chemists and biologists to interpret results and guide future research directions.
• Develop and validate new computational models and algorithms.
• Analyze and interpret large datasets from simulations, generating clear and concise reports.
• Contribute to the development of intellectual property through patent applications and publications.
• Mentor junior computational chemists and provide technical guidance.
• Stay current with the latest advancements in computational chemistry software and methodologies.
• Optimize computational workflows for efficiency and accuracy.
• Present findings to internal teams and at external scientific conferences.

Requirements

• Ph.D. in Computational Chemistry, Physical Chemistry, or a related field with a strong computational focus.
• Minimum of 7 years of experience in applying computational chemistry techniques to chemical problems.
• Proficiency in quantum chemistry software (e.g., Gaussian, ORCA, NWChem) and molecular dynamics packages (e.g., GROMACS, AMBER).
• Strong programming skills (e.g., Python, C++) and experience 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 and verbal communication skills, with a proven ability to publish research.
• Demonstrated ability to work independently and as part of a collaborative team.
• Experience in drug discovery or materials science applications is highly desirable.

Benefits

Our client offers a highly competitive salary and a comprehensive benefits package. The hybrid work arrangement provides flexibility, blending remote work with essential in-office collaboration. Full medical, dental, and vision insurance are provided, along with a retirement savings plan. Opportunities for continuous learning, including attending workshops and conferences, are supported. Our client is committed to employee growth and offers clear career progression pathways. You will have access to powerful computing resources and state-of-the-art software. Based in **Welkom, Free State, ZA**, the role offers a supportive and intellectually stimulating work environment. Team-building activities and a positive company culture enhance the overall employee experience. Relocation assistance may be provided.