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Michele Pieroni

dblp:407/8354 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2026
—ORCID · unresolved

Domains — the database's venue-derived domains; a paper can count in several

Applied, interdisciplinary, general and emerging computing · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Computational science and engineering · 100%

Topics — the 1 heaviest of 1, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Computational science and engineering › computational chemistry › molecular simulation › molecular dynamics
molecular dynamics analysis
1.012026
Unsupervised synchronization of molecular dynamics trajectories via graph embedding and time warping · Bioinform. 2026

Methods — techniques the papers use, named apart from their topics

graph embedding · 1.0dynamic time warping · 1.0
YearPublicationVenuePosition
2026 Unsupervised synchronization of molecular dynamics trajectories via graph embedding and time warping
abstract
MOTIVATION: Molecular dynamics (MD) simulations provide detailed atomistic insights into biomolecular processes, but comparing independent trajectories remains challenging due to stochastic divergence. Misaligned simulations can obscure shared mechanisms or exaggerate differences, limiting reproducibility and mechanistic interpretation. A generalizable, unsupervised method for synchronizing and comparing MD trajectories across systems and conditions is, therefore, needed. RESULTS: We introduce NetMD, a computational framework that synchronizes and analyzes MD trajectories by integrating graph-based representations with dynamic time warping. Trajectory frames are converted into residue-contact graphs, entropy-filtered to retain variable interactions, and embedded as low-dimensional vectors. NetMD aligns these vectorized trajectories through time-warping barycenter averaging, generating a consensus trajectory while pruning outlier simulations. Applied to transporters, demethylases, and large protein complexes relevant to neurological disease pathways and cancer, NetMD revealed shared multiphase dynamics and identified mutation- or ligand-specific deviations. This unsupervised, time-resolved approach enables direct comparison of MD ensembles across heterogeneous conditions. NetMD is robust and broadly applicable, providing a tool for uncovering conserved patterns and critical divergences in biomolecular dynamics. AVAILABILITY AND IMPLEMENTATION: NetMD is freely available at https://github.com/mazzalab/NetMD.
Manuel Mangoni, Salvatore Daniele Bianco, Francesco Petrizzelli, Michele Pieroni, Pietro H. Guzzi, Viviana Caputo, Tommaso Biagini, Tommaso Mazza
Bioinform.4