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Switch to Non-Equilibrium Switching (NES) for RBFE Calculations

Switch to Non-Equilibrium Switching (NES) for RBFE Calculations

This webinar, Switch to Non-Equilibrium Switching (NES) for your Relative Binding Free Energies Calculations with Christopher Bayly, PhD, Head of Molecular Dynamics at OpenEye, is available on-demand (simply fill out the form below to access)


Do you need more substantial Relative Binding Free Energies (RBFEs) calculations? Why not get robust science with the extreme speed at a fraction of the computation cost?

OpenEye’s Orion® Non-Equilibrium Switching (NES) method is designed to fully harness the power of Amazon Web Services’ cloud computing. With the industry’s only cloud-native design and a proprietary scheduler, Orion was built to handle even the most complex calculations.

Every alchemical transformation or “edge” in NES can be cast into hundreds of small, completely independent GPU tasks, efficiently scheduled, run, and analyzed by Orion within a few hours, saving you time and money. With its built-in flexible parameter choices, Orion’s NES setup is designed for ease of use by both non-experts and experts.

In this webinar, you will learn about the science behind the NES method, how to implement NES in Orion for maximum efficiencies and parallelizability, and hear the latest Orion NES results on a variety of ligand binding datasets.

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