32 citations · 60 across the 4 of their papers we have counts for
4 papers
How to learn from inconsistencies: Integrating molecular simulations with experimental data
Simone Orioli, Andreas Haahr Larsen, Sandro Bottaro +1
Molecular simulations and biophysical experiments can be used to provide independent and complementary insights into the molecular origin of biological processes. A particularly us…
Transition Path Theory from Biased Simulations
G. Bartolucci, S. Orioli, P. Faccioli
Transition Path Theory (TPT) provides a rigorous framework to investigate the dynamics of rare thermally activated transitions. In this theory, a central role is played by the forw…
All-atom simulations reveal how single point mutations promote serpin misfolding
Fang Wang, Simone Orioli, Alan Ianeselli +5
Protein misfolding is implicated in many diseases, including the serpinopathies. For the canonical inhibitory serpin α1-antitrypsin (A1AT), mutations can result in protein deficien…
Self Consistent Path Sampling: Making Accurate All-Atom Protein Folding Simulations Possible on Small Computer Clusters
S. Orioli, S. A Beccara, P. Faccioli
We introduce a powerful iterative algorithm to compute protein folding pathways, with realistic all-atom force fields. Using the path integral formalism, we explicitly derive a mod…