Free Energy Perturbation methods in Flare™ V5: New features and enhancements
Date and duration
We are hosting this webinar over alternative sessions:
- July 13th • 9am BST
- July 14th • 12pm EDT / 9am PDT / 5pm BST
Duration: 45 minutes
Free Energy Perturbation (FEP) techniques are increasingly used in early-stage drug discovery projects to help prioritize compounds for synthesis and testing. FEP in Flare is being continually developed to include more functionality and to take advantage of the increasing speeds available from improved hardware and software developments. In this webinar, we will introduce the new features available when designing and running FEP simulations within Flare V5 which make the user experience easier and the calculations faster, allowing more molecules to be incorporated into a single project.
About the presenter
Stuart Firth-Clark obtained his PhD in Chemistry from the University of Bath where he investigated the use of computational methodologies to study chemical reactivity. He then spent 20 years working for small biotech contract research organizations where he was responsible for developing and implementing their computational chemistry services to prospective and existing customers. Stuart is now a Senior Application Scientist at Cresset. His responsibilities include training and supporting Cresset customers so that they can achieve their scientific goals using Cresset ligand-based and structure-based software solutions.