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physics.chem-ph2024

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…

physics.chem-ph2024

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…