Computational Chemist — Molecular Simulation & AI Research

Primateria; Palo Alto, Northern (CA, KY); Hybrid; USD 140,000 - 230,000; Full time

Job summary

Primateria is seeking a Research Scientist in Computational Chemistry & Molecular Simulation in the Palo Alto area. You will design and run computational studies to address questions in industrial R&D, including how molecules bind, stability, and reaction pathways.

You will work with established software and our models, turning research objectives into actionable computational results and contributing to tools for agents. PhD or equivalent experience is valued.

Qualifications

• Strong Python skills and ability to implement and troubleshoot calculations.
• Experience with molecular dynamics, free-energy methods, or electronic structure.
• Experience with OpenMM, GROMACS, PySCF or ASE is highly desirable.

Responsibilities

• Design studies of molecular interactions, binding, stability, or reaction energetics with clear criteria.
• Prepare molecular systems and run calculations using MD, free-energy, or electronic structure methods.
• Diagnose failures related to structures, force fields, electronic states, sampling, convergence.
• Compare predictions with experimental data or reference calculations; assess uncertainty.
• Build reproducible workflows for system prep, calculation setup and analysis; communicate findings.
• Collaborate with engineers to turn validated protocols into tools for our agents.

Skills

Scientific Python

Molecular dynamics

Free-energy calculations

Electronic structure

Method evaluation

Education

PhD in computational chemistry/physics/materials science

Tools

OpenMM

GROMACS

PySCF

ASE

Job description

Primateria is seeking a Research Scientist in Computational Chemistry & Molecular Simulation in the Palo Alto area. You will design and run computational studies to address questions in industrial R&D, including how molecules bind, stability, and reaction pathways.

You will work with established software and our models, turning research objectives into actionable computational results and contributing to tools for agents. PhD or equivalent experience is valued.