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Free Energy Perturbation: How Computational Chemistry Saves Time In Drug Discovery

Drug discovery

Credit: Gorodenkoff/Shutterstock


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 optimisation 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

We will also introduce Flare FEP, Cresset’s solution for accurate relative binding free energy predictions, as a way to tackle these problems and highlight the most recent enhancements incorporated into Flare FEP, which are part of the latest release of Flare.

Join us for an engaging session that will help researchers to take advantage of the full potential of FEP methods in computational chemistry, driving innovation and efficiency in drug discovery and molecular modelling.


Sofia Bariami

Sofia Bariami, Product Manager of Flare™ FEP, Cresset

Sofia Bariami studied applied mathematics and physics, before completing her PhD in computational chemistry, at the Michel group, University of Edinburgh. Her doctoral research equipped her with expertise in Free Energy Perturbation (FEP) calculations, a valuable skill that she brought with her when she joined Cresset in 2021. Following her successful completion of the Cresset postdoctoral program, Sofia currently holds the role of Associate Product Manager, with her primary focus being on Flare FEP.


Barbara Zarzycka,Assistant Professor at Vrije Universiteit Amsterdam

Barbara Zarzycka obtained her PhD from Maastricht University, The Netherlands, where she investigated protein-protein interaction inhibitors.  She did her Postdoc at USC, Los Angeles, in the lab of Seva Katricht, focusing on modelling GPCRs. Barbara is now an Assistant Professor at Vrije Universiteit Amsterdam.


Robert Roe

Robert Roe
Editor of Scientific Computing World

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