LMDM

Software

Tools that grew out of concrete needs in the laboratory and were released as open source. All of them live in the organisation's GitHub, with installation and usage instructions in each repository.

Porcupine

Shows the vectors obtained from molecular dynamics principal component analysis, or from normal modes, using the VMD program.

  • PCA
  • normal modes
  • VMD
  • visualisation
GitHub : Porcupine (opens in a new tab)

SurfinMD

SurfinMD can be used to calculate the surface of contact between a drug and a protein, separating the results by different properties and by amino-acid residues.

  • contact surface
  • protein–ligand
  • per-residue analysis
GitHub : SurfinMD (opens in a new tab)

Contributing to the tools

Found a problem, or would like to contribute? Open an issue in the corresponding repository, or get in touch with the laboratory.