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Peptidic macrocycles can be made more tractable with NMR data: link.springer.com/article/10.100…

Virtual screening folks. New paper in JCIM Special Issue (thanks! Patrick Walters): Ensemble docking > single-structure; ensemble docking = multi-ligand xtal eSim screening; hybrid of Surflex-Dock and eSim > docking or similarity. pubs.acs.org/doi/abs/10.102…

researchsquare.com/article/rs-258… Good news! Colleagues at the INSERM in France have used our ForceGen and Surflex-Dock methods to identify an already approved drug to potentially inhibit SARS-CoV-2 cell entry. #Covid19

Look, Ma, no B-factors! Great working with Ann Jain Alex Brueckner @edsherer Mikhail Reibarkh Chip Lesburg #xGen

Ligand conformational ensembles produce low-energy fits to X-ray density maps without atom-specific B-factors: pubs.acs.org/doi/10.1021/ac…

Our study exploring strain energy for macrocyclic peptides is now available on ACS Publications Bio & Med Chem Content! We report an upper bound on strain that depends only on molecular size and bound-state conformational adjustments identified by xGen w/ major implications for design pubs.acs.org/doi/abs/10.102…