Webinar: Getting More From Your Cryo-EM Data

About this session

A webinar with David Wych, Ph.D, Scientific Developer II, Target Exploration

Cryo-EM can capture a protein's full conformational ensemble, but much of that information goes unused. Homogeneous reconstructions average away motion, heterogeneity analysis can produce dozens of maps that are impractical to model by hand, and machine learning based conformational variability analysis programs can hallucinate motions that aren't truly present in the data.

In this webinar, David explores how the OpenEye CMS Structural Biology Floes in Orion® address these challenges. By combining weighted ensemble molecular dynamics with real-space comparison to experimental density, the floes deliver structural modeling that is robust at any resolution, high-throughput across many maps, and validated against the data.

What you'll learn

• How simulation-based structure fitting uses weighted ensemble MD to fit models to many heterogeneous cryo-EM maps simultaneously, with physics-backed validation against the data.
• How the Heterogeneity Modeling and Most Probable Path floes project simulation dynamics onto PCA-based eigen maps (e.g., from 3DVA and RECOVAR) to explore conformational landscapes, illustrated with KRAS-SOS and HER2 case studies.
• How to go from map to ligand-bound structure with FLYNN for cryo-EM, which needs only a map, a fit model, and a ligand SMILES.