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In this Case Study, we test the predictive abilities of Free Energy Perturbation (FEP) to arrive at accurate binding free energies for ‘new’ ligand suggestions within the TYK2 system.
Computational methods used include:
  • Molecular Dynamics (MD)
  • Water analysis solving the Ornstein-Zernike equation (3D-RISM)
  • Alignment of ligands for FEP (Conformation Hunt & Align)
  • Relative binding free-energy (RBFE) perturbation theory