260 citations · 2.2k across the 37 of their papers we have counts for
3 papers · 1 filter
Cross-validation tests for cryo-EM maps using an independent particle set
Sebastian Ortiz, Luka Stanisic, Boris A Rodriguez +3
Cryo-electron microscopy is a revolutionary technique that can provide 3D density maps at near-atomic resolution. However, map validation is still an open issue in the field. Despi…
Molecular free energy profiles from force spectroscopy experiments by inversion of observed committors
Roberto Covino, Michael T. Woodside, Gerhard Hummer +2
In single-molecule force spectroscopy experiments, a biomolecule is attached to a force probe via polymer linkers, and the total extension -- of molecule plus apparatus -- is monit…
Artificial Intelligence Assists Discovery of Reaction Coordinates and Mechanisms from Molecular Dynamics Simulations
Hendrik Jung, Roberto Covino, Gerhard Hummer
Exascale computing holds great opportunities for molecular dynamics (MD) simulations. However, to take full advantage of the new possibilities, we must learn how to focus computati…