{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,7]],"date-time":"2026-07-07T01:02:34Z","timestamp":1783386154769,"version":"3.54.6"},"reference-count":27,"publisher":"Oxford University Press (OUP)","issue":"2","license":[{"start":{"date-parts":[[2026,1,22]],"date-time":"2026-01-22T00:00:00Z","timestamp":1769040000000},"content-version":"vor","delay-in-days":19,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,1,3]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:sec>\n                    <jats:title>Motivation<\/jats:title>\n                    <jats:p>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.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Results<\/jats:title>\n                    <jats:p>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.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Availability and implementation<\/jats:title>\n                    <jats:p>NetMD is freely available at https:\/\/github.com\/mazzalab\/NetMD.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.1093\/bioinformatics\/btag017","type":"journal-article","created":{"date-parts":[[2026,1,20]],"date-time":"2026-01-20T12:32:35Z","timestamp":1768912355000},"source":"Crossref","is-referenced-by-count":1,"title":["Unsupervised synchronization of molecular dynamics trajectories via graph embedding and time warping"],"prefix":"10.1093","volume":"42","author":[{"given":"Manuel","family":"Mangoni","sequence":"first","affiliation":[{"name":"Department of Experimental Medicine, Sapienza University of Rome , Rome, 00185,","place":["Italy"]},{"name":"UOS Computational Biology and Bioinformatics, Fondazione Policlinico Universitario A. Gemelli, IRCCS , Rome, 00168,","place":["Italy"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Salvatore Daniele","family":"Bianco","sequence":"additional","affiliation":[{"name":"UOS Computational Biology and Bioinformatics, Fondazione Policlinico Universitario A. Gemelli, IRCCS , Rome, 00168,","place":["Italy"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Francesco","family":"Petrizzelli","sequence":"additional","affiliation":[{"name":"Bioinformatics Laboratory, IRCCS Casa Sollievo della Sofferenza , S. Giovanni Rotondo, 71013,","place":["Italy"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Michele","family":"Pieroni","sequence":"additional","affiliation":[{"name":"Department of Biochemical Sciences \u2018A. Rossi Fanelli\u2019, Sapienza University of Rome , Rome, 00185,","place":["Italy"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5542-2997","authenticated-orcid":false,"given":"Pietro Hiram","family":"Guzzi","sequence":"additional","affiliation":[{"name":"Department of Surgical and Medical Sciences, University \u2018Magna Gr\u00e6cia\u2019 of Catanzaro , Catanzaro, 88100,","place":["Italy"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Viviana","family":"Caputo","sequence":"additional","affiliation":[{"name":"Department of Experimental Medicine, Sapienza University of Rome , Rome, 00185,","place":["Italy"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4539-028X","authenticated-orcid":false,"given":"Tommaso","family":"Biagini","sequence":"additional","affiliation":[{"name":"UOS Computational Biology and Bioinformatics, Fondazione Policlinico Universitario A. 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