Creative Design & Branding

Molecular Dynamics

The skill executes and analyzes molecular dynamics simulations with OpenMM and MDAnalysis, setting up protein and small molecule systems, defining force fields, and performing energy minimization and production runs. It generates trajectory analyses such as RMSD, RMSF, contact maps, and free energy surfaces, providing detailed insights into molecular behavior. Structural biologists, drug discovery researchers, and biophysicists benefit from the streamlined workflow and comprehensive data.

Publisher / source

Scientific Agent Skills

Upstream record

K-Dense-AI/scientific-agent-skills

Version

Version 6

Published

2026-06-20

Publication review

Approved for publication

Content fingerprint

1efb31165ec1477b37c31394ba04b5fb280d44db8907afdf2a956e48487f1136