11 citations · 16 across the 4 of their papers we have counts for
4 papers
Deep learning path-like collective variable for enhanced sampling molecular dynamics
Thorben Fröhlking, Luigi Bonati, Valerio Rizzi +1
Several enhanced sampling techniques rely on the definition of collective variables to effectively explore free energy landscapes. Existing variables that describe the progression…
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…
Molecular simulations matching denaturation experiments for N6-Methyladenosine
Valerio Piomponi, Thorben Fröhlking, Mattia Bernetti +1
Post-transcriptional modifications are crucial for RNA function and can affect its structure and dynamics. Force-field based classical molecular dynamics simulations are a fundamen…
Automatic learning of hydrogen-bond fixes in an AMBER RNA force field
Thorben Fröhlking, Vojtěch Mlýnský, Michal Janeček +5
The capability of current force fields to reproduce RNA structural dynamics is limited. Several methods have been developed to take advantage of experimental data in order to enfor…