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.
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