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000171685 005__ 20260527123127.0
000171685 0247_ $$2doi$$a10.1038/s41598-025-29993-1
000171685 0248_ $$2sideral$$a149417
000171685 037__ $$aART-2026-149417
000171685 041__ $$aeng
000171685 100__ $$aSáinz-Agost, A.$$uUniversidad de Zaragoza
000171685 245__ $$aTelomeric G-quadruplex intermediates unveiled by complex Markov network analysis
000171685 260__ $$c2026
000171685 5060_ $$aAccess copy available to the general public$$fUnrestricted
000171685 5203_ $$aG-quadruplexes are secondary, non-canonical RNA/DNA structures formed by guanine-rich sequences assembled into four-stranded helical structures by the progressive stacking of G-Tetrads, planar arrangements of guanines stabilised by monovalent ions such as K+ or Na+. Their stability plays a very important role in the prevention of DNA degradation, leading to the promotion or inhibition of specific biological pathways upon formation. In this work, we explore the occurrences of intermediates originating from the unfolding of these structures by using all-atom simulations, analyzing a small number of significant reaction coordinates to follow the evolution of the system by applying a mesoscopic simplification of the structures followed by two different dimensionality reduction techniques: Principal Component Analysis (PCA) and time-Independent Component Analysis (tICA). The data of the reduced trajectories are then encoded into a Complex Markov Network which, in conjunction with an Stochastic Steepest Descent, provides a hierarchical organization of the different nodes into basins of attraction. This procedure is able to reveal the main intermediates and the most relevant transitions the system undergoes in its denaturation path.
000171685 536__ $$9info:eu-repo/grantAgreement/ES/MICINN/PID2020-113582GB-I00$$9info:eu-repo/grantAgreement/ES/MICINN/PID2023-147734NB-I00$$9info:eu-repo/grantAgreement/ES/MICINN PRE2021-100456
000171685 540__ $$9info:eu-repo/semantics/openAccess$$aby-nc-nd$$uhttps://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
000171685 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000171685 700__ $$0(orcid)0000-0002-9551-624X$$aFalo, F.$$uUniversidad de Zaragoza
000171685 700__ $$0(orcid)0000-0001-6859-099X$$aFiasconaro, A.$$uUniversidad de Zaragoza
000171685 7102_ $$12003$$2395$$aUniversidad de Zaragoza$$bDpto. Física Materia Condensa.$$cÁrea Física Materia Condensada
000171685 773__ $$g16, 1 (2026), [18 pp.]$$pSci. rep. (Nat. Publ. Group)$$tScientific reports (Nature Publishing Group)$$x2045-2322
000171685 8564_ $$s6289528$$uhttps://zaguan.unizar.es/record/171685/files/texto_completo.pdf$$yVersión publicada
000171685 8564_ $$s2682388$$uhttps://zaguan.unizar.es/record/171685/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000171685 909CO $$ooai:zaguan.unizar.es:171685$$particulos$$pdriver
000171685 951__ $$a2026-05-27-11:26:33
000171685 980__ $$aARTICLE