Scientific foundations
Standard workflows use OpenMM, Amber protein force fields, and OpenFF small-molecule parameterization.
Scientific reference →About SimAtomic
Making molecular simulation easier to use.
SimAtomic connects structure preparation, remote GPU compute, and analysis in one workflow for molecular research.
Our mission
More time for the scientific question.
Molecular simulation can reveal how structures move and interact, but running it requires preparation, computing infrastructure, job management, and analysis. SimAtomic brings those steps together so researchers can move from a structure to results they can inspect and build on.
The platform can be used in a browser, through a Python API, or from Claude and Codex through MCP. SimAtomic runs the remote compute while researchers retain the inputs, settings, trajectories, metadata, and analysis from their work.
The platform
Flexible access
Run work through the web app, automate it with the API, or connect an assistant through MCP.
Documentation →Reusable results
Keep structures, configurations, trajectories, job metadata, and analysis scripts with the project.
Example workflow →Research community
Collaborations
Research support has contributed to a cardiac troponin study in ACS Omega and SimAtomic participates in the Scaleway Startup Program. View the publication ↗
Interested in using SimAtomic?
Tell us about the system or workflow you are working on.
Contact SimAtomic →