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Quantitative and Predictive Folding Models from Limited Single-Molecule Data Using Simulation-Based Inference
Lars Dingeldein, Aaron Lyons, Pilar Cossio +2
The study of biomolecular folding has been greatly advanced by single-molecule force spectroscopy (SMFS), which enables the observation of the dynamics of individual molecules. How…
Simulation-based inference of single-molecule experiments
Lars Dingeldein, Pilar Cossio, Roberto Covino
Single-molecule experiments are a unique tool to characterize the structural dynamics of biomolecules. However, reconstructing molecular details from noisy single-molecule data is…
Active learning of Boltzmann samplers and potential energies with quantum mechanical accuracy
Ana Molina-Taborda, Pilar Cossio, Olga Lopez-Acevedo +1
Extracting consistent statistics between relevant free-energy minima of a molecular system is essential for physics, chemistry and biology. Molecular dynamics (MD) simulations can…
Good rates from bad coordinates: the exponential average time-dependent rate approach
Nicodemo Mazzaferro, Subarna Sasmal, Pilar Cossio +1
Our ability to calculate rates of biochemical processes using molecular dynamics simulations is severely limited by the fact that the time scales for reactions, or changes in confo…