Uncover hidden features in protein structures
Transitioning from static structures to dynamic insights is a critical aspect of computational chemistry.
OpenEye provides users with automated workflows to explore hidden putative ligand binding sites for challenging protein targets. Users can:
- Prepare and execute Weighted Ensemble (WE) Molecular Dynamics (MD) simulations in a single or mixed solvent.
- Conduct pocket detection analysis to identify potential cryptic pocket sites.
With OpenEye's Weighted Ensemble MD and Cryptic Pocket Detection on the Orion® Molecular Design Platform, scientists can run calculations across hundreds or even thousands of GPUs in the cloud, saving valuable discovery time.