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                          Tutorials

                          Presented by Schrödinger Education Team

                          "BACE1 Inhibitor Design Using Free Energy Perturbation"

                          This tutorial shows you how to prepare, run, and analyze a free energy perturbation (FEP) simulation for a series of BACE1 inhibitors using FEP+. FEP is a computational method that computes an estimate of the free energy difference to perturb from one compound to another, in a given environment. In this tutorial, we will be computing relative binding affinities between a set of ligands.
                          Course Materials: 
                          HTML,
                          PDF
                          Products: 
                          FEP+
                          Topics: 
                          Lead Optimization
                          SBDD
                          Back to Tutorials

                            Transforming drug discovery and materials research.

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