CUP XXI was held March 8-10, 2022 at La Fonda on the Plazain Santa Fe, NM.
CUP is OpenEye's annual scientific meeting held in Santa Fe where we bring together top Scientists, Customers, Users, and Programmers in the industry to discuss the challenges in drug discovery.
Select presentations from CUP XXI are now available at the links below. Please check back often . We will be posting additional presentions as they become available.
2:00 – CryoDRGN: Neural reconstruction of dynamic protein structures from Cryo-EM data – Ellen Zhong, Massachusetts Institute of Technology 2:30 – Phenix Tools for CryoEM – Christopher Schlicksup, Phenix Consortium 3:00 – Break 3:30 – Squeezing Blood from a Stone: Challenges in Single Particle CryoEM Data Processing – Phil McGilvray, NanoImaging Services 4:00 – Architecture of the erythrocyte ankyrin complex – Oliver Clarke, Columbia University Medical Center 4:30 – Break 5:00 – Levinthal Lecture: Giovanna Scapin, Chief Scientist, NanoImaging Services 6:00 – Poster Session & Buffet Dinner – Santa Fe & New Mexico Ballrooms, La Fonda Hotel
CUP Day 3 | Thursday, March 10, 2022
Morning Session:Protein-ligand binding free energies – Christopher Bayly
9:00 – High throughput relative and absolute non-equilibrium binding free energies with pmx– Bert de Groot, Max Planck Institute for Biophysical Chemistry 9:30 – Separated Topologies: Unchained from similarity – Hannah Baumann, University of California – Irvine 10:00 – A Moonshot on theory and practice – John Chodera, Memorial Sloane Kettering Cancer Center 10:30 – Break 11:00 – Getting an edge with Non-Equilibrium Switching – Christopher Bayly, OpenEye 11:30 – Pursuing perfection by preventing pesky pathologies – David Mobley, University of California - Irvine 12:00 – Lunch break
Afternoon Session: Enhanced Sampling Molecular Dynamics – David LeBard