Extremely Fast and Scalable Free Energy Calculations

Posted by OpenEye Scientific on June 11, 2021

Christopher Bayly, PhD, Senior Scientist from OpenEye Scientific, presented a talk “Extremely Fast and Scalable Free Energy Calculations: Non-Equilibrium Switching in Orion®” at the Workshop on Free Energy Methods in Drug Design on Tuesday, June 15, 2021.

Non-Equilibrium Switching (NES) is a highly parallelizable method for Relative Binding Free Energy (RBFE) calculations available in OpenEye Scientific’s Orion® molecular design platform. Leveraging on Orion’s cloud-native proprietary scheduling, scaling, and fault tolerance features, NES performs your free energy calculations with results in just a few hours. Orion’s NES accuracy is comparable to other RBFE methods in the community, and the method is integrated with other OpenEye’s tools in a unified environment for all your small molecule discovery needs.

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