Interaction analysis for molecular structures and ensembles

Virtually all fundamental biological processes are driven by proteins. The molecular functions of proteins (e.g. ligand-binding) are governed by networks of molecular interactions such as hydrogen bonds and van der Waals interactions

  • Which are the key residues and interactions in your protein?
  • How do these interactions change under different states and conditions?

Answer these questions and many other such questions using 'getcontacts' - a package developed exclusively to dissect and visualize molecular interactions from structures and dynamics of proteins. GetContacts is equipped to handle structures and dynamics data from a variety of technologies including X-ray crystallography, NMR, Cryo-EM, and MD simulations.


Compare interactions across static structures

Example applications:

  • - Contact networks of proteins from different experimental conditions

Compare interactions across simulations/ensembles

Example applications:

  • - Compare interaction network of the same receptor with different ligands
  • - Compare interaction network of protein in different conditions (solvation, salt-concentration, phosphorylation etc.)

Identify and compare simulation substate contacts

Example applications:

  • - Identify substates in MCMC simulations
  • - Characterize ligand binding pocket poses

Protein family interaction comparison

Example applications:

  • - Identify stabilizing interactions within GPCR families
  • - Make large-scale interaction analysis of any PFAM subfamily

Interactive flareplot from trajectory

Example applications:

  • - Explore interactions in trajectory
  • - Preview and evaluate substates