voelzlab.bsky.social
Professor of Chemistry at Temple University. Molecular simulation, stat mech, ML/DL, protein dynamics, biophysics, Bayesian inference, computational design, drug discovery. https://orcid.org/0000-0002-1054-2124 https://sites.temple.edu/voelzlab
👤 Joined on 22 November 2024
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🚀Excited to share our new paper #NatureCommunications 🎉! We uncover a 🧨 #CrypticPocket in #CRISPR #Cas9 that forms transiently on super short timescales not trapped by #cryoEM! 🧬This pocket enables metal ions to regulate #DNA cleavage! 🔗 hhttps://www.nature.com/articles/s41467-026-78458-0
Show PostVery glad to introduce LAO+, the next step in alchemical free energy calculation for challenging cases - from the collaboration with @jppiquem.bsky.social and coworkers.
Show PostIn our latest article we describe the first structure(s) of E coli #MscL in lipids and two conformations, solved by #cryoem. EcMscL was the first #mechanosensitive channel identified. #epr #deer #peldor spectroscopy identified conditions to obtain the open-like state www.nature.com/articles/s41...
Show Post1/5 Cryo-EM gives high-resolution RNA structures, but only when high Mg²⁺ freezes out their motion. At physiological conditions, RNAs are dynamic and 3D reconstruction fails. Can we still learn their folding equilibria? New preprint: yes, straight from the raw particle images👇
Show PostWhen we design molecule we often want to target properties which are averages for the Boltzmann ensemble, rather than a single configuration or graph. Yet, current property-guided 3D generative models condition on single conformers. We target this with Boltzmann-Expected Design
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