26.09.23 Computational Chemistry Postdoc

Computational Chemistry List Home; Waltham (MA); On-site; USD 55,000 - 70,000; Full time

Job summary

The Kostal Research Group at George Washington University seeks a Postdoctoral Research Associate to advance computational chemistry, ML, and chemical design for safer, functional molecules. You will work at the interface of theory and data-driven methods with partners across institutions.

The ideal candidate has a PhD in computational chemistry, strong quantitative skills, and an interest in interdisciplinary, mentorship-oriented research in a collaborative setting.

Qualifications

• PhD in computational chemistry or closely related field.
• Strong background in molecular simulations and electronic-structure methods.
• Experience with machine learning or AI-enabled molecular design is desirable.
• Ability to work collaboratively across institutions.

Responsibilities

• Develop computational frameworks for de novo chemical design.
• Combine quantum chemistry, molecular simulations and data science.
• Collaborate with experimental toxicology and AI teams.

Skills

Computational chemistry

Machine learning

Quantitative analysis

Interdisciplinary research

Education

PhD in computational chemistry

Tools

Quantum chemistry software

Job description

26.09.23 Computational Chemistry Postdoc

Postdoctoral Research Associate in Computational Chemistry, Machine Learning & Chemical Design. The Kostal Research Group at The George Washington University (GWU) is seeking a postdoctoral researcher to join a newly funded multi-institutional project developing computational frameworks for the de novo design of functional and safer chemicals. The GWU team leads the project's physics-based modeling effort, integrating quantum chemistry, molecular simulation, data science, and predictive modeling to develop mechanistically grounded relationships connecting molecular properties with chemical function, toxicity, bioaccumulation, and environmental degradation.

Successful candidate should have strong training in computational/theoretical chemistry and experience analyzing chemical or molecular datasets. Relevant expertise may include electronic-structure calculations, molecular simulation, chemoinformatics, QSAR/QSPR development and statistical modeling. Experience with machine learning, deep learning, generative AI, or AI-enabled molecular design is highly desirable.

The position will involve close collaboration with experimental toxicology, AI/design and exposomics teams at partner institutions and provides an opportunity to work at the interface of fundamental computational chemistry, green chemistry, toxicology and emerging AI methods.

Applicants should hold, or expect to receive, a Ph.D. in computational chemistry or a closely related field. Strong quantitative skills, scientific independence, and an interest in interdisciplinary research, safer chemical design and mentorship of junior colleagues are essential.

Location: George Washington University, Washington, DC Start date: Flexible; preference for an early start.