32 citations · 71 across the 11 of their papers we have counts for
4 papers · 1 filter
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…
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…
Dominant Folding Pathways of a WW Domain
S. a Beccara, T. Skrbic, R. Covino +1
We investigate the folding mechanism of the WW domain Fip35 using a realistic atomistic force field by applying the Dominant Reaction Pathways (DRP) approach. We find evidence for…
Dominant folding pathways of a peptide chain, from ab-initio quantum-mechanical simulations
S. a Beccara, P. Faccioli, G. Garberoglio +3
Using the Dominant Reaction Pathways method, we perform an ab-initio quantum-mechanical simulation of a conformational transition of a peptide chain. The method we propose makes it…