12 citations · 18 across the 4 of their papers we have counts for
4 papers
Bayesian Sampling of Structural Ensembles: The Role of Ensemble-Counting Measures
Ivan Gilardoni, Giovanni Bussi
Structural ensemble refinement is widely used to integrate molecular simulations with experimental measurements. While most applications focus on the maximum-a-posteriori (MAP) ens…
MDRefine: a Python package for refining Molecular Dynamics trajectories with experimental data
Ivan Gilardoni, Valerio Piomponi, Thorben Fröhlking +1
Molecular dynamics (MD) simulations play a crucial role in resolving the underlying conformational dynamics of molecular systems. However, their capability to correctly reproduce a…
Boosting ensemble refinement with transferable force field corrections: synergistic optimization for molecular simulations
Ivan Gilardoni, Thorben Fröhlking, Giovanni Bussi
A novel method combining the ensemble refinement by maximum entropy principle and the force field fitting approach is presented. Its formulation allows to continuously interpolate…
A real-space many-body marker for correlated topological insulators
Ivan Gilardoni, Federico Becca, Antimo Marrazzo +1
Taking the clue from the modern theory of polarization [R. Resta, Rev. Mod. Phys. {\bf 66}, 899 (1994)], we identify an operator to distinguish between -even (trivia…