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:

• 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.