Free Energy Perturbation (FEP) calculations have developed as a powerful tool to address the critical challenges faced by researchers in drug discovery and molecular modelling to perform accurate prediction of binding free energies. In this webinar, we will explore the benefits of FEP methods in computational chemistry and identify the challenges connected with the application of the method.

We will be joined by Dr Sofia Bariami, Product Manager of Flare™ FEP, Cresset, and Dr Barbara Zarzycka, Assistant Professor, Vrije University of Amsterdam. Their conversation will cover:

• The benefits of FEP calculations, including the optimization of drug candidates, the method's precision, and the potential cost savings it can bring to laboratory procedures
• The challenges of running an FEP calculation successfully
• The assessment of project data suitability
• The effect of the correct preparation of the molecular system on the results of the calculations, and how to address the challenge of the demand of computational resources"