Tutorial

Contents:

• RoRγ: Dissociation Pathway to guide unbiased binding simulation
  • Objective
  • Preparation
  • Procedure-Part 1: PELE Exit Path
• Hemagglutinin: Pocket Detection
  • Objective
  • Preparation
  • Procedure: PELE Global Exploration
• MgluR5: Pose Prediction on GPCRs
  • Objective
  • Preparation
  • Procedure: AdaptivePELE Local Exploration
  • 1) Plot the Binding Energies vs RMSD
  • 2) Extract the best structures in terms of BE and RMSD
  • 3) Extract a movie from the best structure
  • 4) Comparison with PELE simulation
• Progesteron Receptor
  • Objective
  • Preparation
  • Procedure: Induced fit