Date
Date: Wednesday 15th May 2024
Time: 3pm BST / 4pm CEST / 10am ET / 7am PST
Duration: 45 minutes
Format: Webinar
Abstract
With advances in structure determination and computing resources, molecular dynamics (MD) simulations are emerging as an essential tool in computational drug design. MD enables you to explore structural rearrangements of ligand-target complexes and identify the energetic contributors to binding affinity, at the atomistic detail. This approach traditionally required expert knowledge due to the technical steps involved in the simulation set-up, as well as in analyzing the results. Therefore, to make molecular simulation more accessible, Flare incorporates an easy-to-use MD environment with streamlined workflows that allow users to prepare, run, and analyze simulations within a single platform. In this webinar, we will:
- Illustrate how you can use the built-in functions of Flare to prepare the starting configuration for simulation, a critical step for MD success.
- Demonstrate how you can easily set up an MD run by using Flare out-of-the-box simulation settings. We also show that Flare supports more advanced MD techniques, including the ability to generate custom parameters and apply enhanced water sampling.
- Finally, we present a broad range of analysis tools in Flare that allow you to interpret the MD trajectory from multiple perspectives.
Together, Flare’s MD implementation provides a simple-to-use yet function-rich application that can aid in developing more precise strategies for drug discovery.
About the presenter
Trung Kien Nguyen
Dr Kien Nguyen obtained his PhD in physics from Northeastern University in Boston, USA. Kien has over 10 years of research experience in large-scale molecular simulations. His scientific contributions have been in areas of ribosome dynamics for antibiotics research, SARS-CoV-2 for novel vaccine development, and membrane-bound Ras/Raf proteins for precise cancer treatment. Kien is now an Application Scientist at Cresset. His responsibilities include advising customers on the optimal use of Cresset CADD solutions and help them achieve their drug discovery goals.
