86 citations · 271 across the 12 of their papers we have counts for
13 papers · 1 filter
Optimal Langevin modelling of out-of-equilibrium molecular dynamics simulations
Cristian Micheletti, Giovanni Bussi, Alessandro Laio
We introduce a scheme for deriving an optimally-parametrised Langevin dynamics of few collective variables from data generated in molecular dynamics simulations. The drift and the…
Reconstructing the Density of States by History-Dependent Metadynamics
Cristian Micheletti, Alessandro Laio, Michele Parrinello
We present a novel method for the calculation of the energy density of states D(E) for systems described by classical statistical mechanics. The method builds on an extension of a…
Accurate and efficient description of protein vibrational dynamics: comparing molecular dynamics and Gaussian models
Cristian Micheletti, Paolo Carloni, Amos Maritan
Current all-atom potential based molecular dynamics (MD) allow the identification of a protein's functional motions on a wide-range of time-scales, up to few tens of ns. However, f…
Thermodynamics of DNA packaging inside a viral capsid: the role of DNA intrinsic thickness
Davide Marenduzzo, Cristian Micheletti
We characterize the equilibrium thermodynamics of a thick polymer confined in a spherical region of space. This is used to gain insight into the DNA packaging process. The experime…
Elucidation of the disulfide folding pathway of hirudin by a topology-based approach
C. Micheletti, V. De Filippis, A. Maritan +1
A theoretical model for the folding of proteins containing disulfide bonds is introduced. The model exploits the knowledge of the native state to favour the progressive establishme…
Crucial stages of protein folding through a solvable model: predicting target sites for enzyme-inhibiting drugs
Cristian Micheletti, Fabio Cecconi, Alessandro Flammini +1
An exactly solvable model based on the topology of a protein native state is applied to identify bottlenecks and key-sites for the folding of HIV-1 Protease. The predicted sites ar…