165 citations · 720 across the 34 of their papers we have counts for
3 papers · 1 filter
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…
Kramers Theory for Conformational Transitions of Macromolecules
Marcello Sega, Pietro Faccioli, Francesco Pederiva +1
We consider the application of Kramers theory to the microscopic calculation of rates of conformational transitions of macromolecules. The main difficulty in such an approach is to…
Dominant Pathways in Protein Folding
P. Faccioli, M. Sega, F. Pederiva +1
We present a method to investigate the kinetics of protein folding on a long time-scale and the dynamics underlying the formation of secondary and tertiary structures during the en…