Results for “mdanalysis”

3 skills

molecular-dynamics

Run and analyze molecular dynamics simulations with OpenMM and MDAnalysis. Set up protein/small molecule systems, define force fields, run energy minimization and production MD, analyze trajectories (RMSD, RMSF, contact maps, free energy surfaces).

30.2k · bundle

More results

Process and analyze mass spectrometry data: import spectra from MGF, mzML, MSP, and JSON formats; apply 40+ filters for metadata harmonization and peak cleaning; compute spectral similarities (cosine, modified cosine) for compound identification; build reproducible processing pipelines.

30.2k · bundle

Interdisciplinary synthesis and cross-domain transfer specialist. Use when the user asks to talk to Astra, requests the synthesizer, or needs cross-field insight connections and multi-modal research directions.