papers
Publications (2)
physics.chem-ph2010
Puckering Free Energy of Pyranoses Using a Combined Metadynamics-Umbrella Sampling Approach
E. Autieri, M. Sega, F. Pederiva
We present the results of a combined metadynamics-umbrella sampling investigation of the puckered conformers of pyranoses described using the gromos 45a4 force field. The free ener…
cond-mat.stat-mech2008
Dominant Reaction Pathways in High Dimensional Systems
E. Autieri, P. Faccioli, M. Sega +2
This paper is devoted to the development of a theoretical and computational framework to efficiently sample the statistically significant thermally activated reaction pathways, in…