NetMD: Unsupervised Synchronization of Molecular Dynamics Trajectories via Graph Embedding and Time Warping
Manuel Mangoni, Salvatore Daniele Bianco, Francesco Petrizzelli, Michele Pieroni, Pietro Hiram Guzzi, Viviana Caputo, Tommaso Biagini, Tommaso Mazza
NetMD synchronizes and analyzes molecular dynamics trajectories using graph embedding and time warping to reveal shared dynamics and deviations across conditions.
Bioinformatics · Jan 3, 2026Peer-reviewedBioinformatics