Molecular dynamics

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Case study: Identifying ‘new’, active ligands for TYK2

A new Case Study is now available to download from Cresset. In this Case Study, the authors 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… Read More

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#Drug discovery #JAK inhibitor #Molecular dynamics #Proteins

A Free Energy Perturbation (FEP) study: Identifying ‘new’, active ligands for TYK2

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… Read More

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