16 citations · 18 across the 3 of their papers we have counts for
3 papers
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…
DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variables
Thorben Fröhlking, Valerio Rizzi, Simone Aureli +1
Path-like collective variables can be very effective for accurately modeling complex biomolecular processes in molecular dynamics simulations. Recently, we introduced DeepLNE, a ma…
Refinement of molecular dynamics ensembles using experimental data and flexible forward models
Thorben Fröhlking, Mattia Bernetti, Giovanni Bussi
A novel method combining maximum entropy principle, the Bayesian-inference of ensembles approach, and the optimization of empirical forward models is presented. Here we focus on th…