171685 20260527123127.0 doi 10.1038/s41598-025-29993-1 sideral 149417 ART-2026-149417 eng Sáinz-Agost, A. Universidad de Zaragoza Telomeric G-quadruplex intermediates unveiled by complex Markov network analysis 2026 G-quadruplexes are secondary, non-canonical RNA/DNA structures formed by guanine-rich sequences assembled into four-stranded helical structures by the progressive stacking of G-Tetrads, planar arrangements of guanines stabilised by monovalent ions such as K+ or Na+. Their stability plays a very important role in the prevention of DNA degradation, leading to the promotion or inhibition of specific biological pathways upon formation. In this work, we explore the occurrences of intermediates originating from the unfolding of these structures by using all-atom simulations, analyzing a small number of significant reaction coordinates to follow the evolution of the system by applying a mesoscopic simplification of the structures followed by two different dimensionality reduction techniques: Principal Component Analysis (PCA) and time-Independent Component Analysis (tICA). The data of the reduced trajectories are then encoded into a Complex Markov Network which, in conjunction with an Stochastic Steepest Descent, provides a hierarchical organization of the different nodes into basins of attraction. This procedure is able to reveal the main intermediates and the most relevant transitions the system undergoes in its denaturation path. Access copy available to the general public Unrestricted info:eu-repo/grantAgreement/ES/MICINN/PID2020-113582GB-I00 info:eu-repo/grantAgreement/ES/MICINN/PID2023-147734NB-I00 info:eu-repo/grantAgreement/ES/MICINN PRE2021-100456 info:eu-repo/semantics/openAccess by-nc-nd https://creativecommons.org/licenses/by-nc-nd/4.0/deed.es info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Falo, F. Universidad de Zaragoza (orcid)0000-0002-9551-624X Fiasconaro, A. Universidad de Zaragoza (orcid)0000-0001-6859-099X 2003 395 Universidad de Zaragoza Dpto. Física Materia Condensa. Área Física Materia Condensada 16, 1 (2026), [18 pp.] Sci. rep. (Nat. Publ. Group) Scientific reports (Nature Publishing Group) 2045-2322 6289528 http://zaguan.unizar.es/record/171685/files/texto_completo.pdf Versión publicada 2682388 http://zaguan.unizar.es/record/171685/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:171685 articulos driver 2026-05-27-11:26:33 ARTICLE