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

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leandrobenjaminl

Guides data analysis, EDA, and ML tasks by teaching, diagnosing MCPs, and deciding with the user, offering multiple options and documenting decisions.

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