39 citations · 39 across the 3 of their papers we have counts for
4 papers
Information-theoretical measures identify accurate low-resolution representations of protein configurational space
Margherita Mele, Roberto Covino, Raffaello Potestio
A steadily growing computational power is employed to perform molecular dynamics simulations of biological macromolecules, which represents at the same time an immense opportunity…
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…
Folding Pathways of a Knotted Protein with a Realistic Atomistic Force Field
Silvio a Beccara, Tatjana Skrbic, Roberto Covino +2
We report on atomistic simulation of the folding of a natively-knotted protein, MJ0366, based on a realistic force field. To the best of our knowledge this is the first reported ef…