Skip to content

FastMDXplora v2.0.0

Choose a tag to compare

View all tags
@ainaadekunle ainaadekunle released this 26 May 05:19
· 1424 commits to main since this release
v2.0.0
9c56104

FastMDXplora 2.0.0

Fully Automated SysTem for Molecular Dynamics eXploration.

FastMDXplora explores a protein's behavior end-to-end from a single command. Given a structure (or just a PDB ID), it performs molecular dynamics exploration all the way through setup, simulation, analysis, and reporting, then hands back publication-ready results.

setup  ->  simulation  ->  analysis  ->  report

Highlights

  • Single-command exploration across all four phases: setup, simulation, analysis, and reporting
  • Protein-ligand support with automatic OpenFF ligand parameterization and ligand-aware analyses (pose stability, contacts, protein-ligand hydrogen bonds)
  • Enhanced sampling built in via PLUMED (metadynamics, umbrella sampling, steered MD)
  • Scales from a single protein to large parallel campaigns, driven the same way from the CLI or the Python API

Install

pip install fastmdxplora      # or the short alias: pip install fastmdx

The full setup and simulation phases use the OpenMM stack (best installed via conda-forge); see the installation docs for the complete environment.

Links

Citation

Aina, A.; Kwan, D. FastMDAnalysis: Software for Automated Analysis of Molecular Dynamics Trajectories. J. Comput. Chem. 2026, 47, e70350. DOI: 10.1002/jcc.70350

Assets 2
Loading