180 citations · 421 across the 19 of their papers we have counts for
5 papers · 1 filter
Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems
Alessandro Coretti, Laura Scalfi, Camille Bacon +5
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perf…
Adiabatic motion and statistical mechanics via mass zero constrained dynamics
Sara Bonella, Alessandro Coretti, Rodolphe Vuilleumier +1
In recent work [Coretti et al., The Journal of Chemical Physics, 2018, 149, 191102], a new algorithm to solve numerically the dynamics of the shell model for polarization was prese…
On the force--velocity relationship of a bundle of rigid living filaments
Alessia Perilli, Carlo Pierleoni, Giovanni Ciccotti +1
In various cellular processes, biofilaments like F-actin and F-tubulin are able to exploit chemical energy associated to polymerization to perform mechanical work against an extern…
Relaxation of a steep density gradient in a simple fluid: comparison between atomistic and continuum modeling
Meisam Pourali, Simone Meloni, Francesco Magaletti +3
We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non uniform density profile. Res…
Combining rare events techniques: phase change in Si nanoparticles
Simone Meloni, Sergio Orlandini, Giovanni Ciccotti
We introduce a combined Restrained MD/Parallel Tempering approach to study the difference in free energy as a function of a set of collective variables between two states in presen…