2026-04-13T11:26:08Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1063802025-12-04T19:31:53Zcom_2072_1057col_2072_478908col_2072_478917

00925njm 22002777a 4500 dc Balaceanu, Alexandra author Pasi, Marco author Dans, Pablo D. author Hospital Gasch, Adam author Lavery, Richard author Orozco López, Modesto author 2017-02-01T15:51:31Z 2017-12-07T23:01:23Z 2016-12-07 2017-01-20T09:45:51Z An accurate understanding of DNA backbone transitions is likely to be the key for elucidating the puzzle of the intricate sequence-dependent mechanical properties that govern most of the biologically relevant functions of the double helix. One factor believed to be important in indirect recognition within protein–DNA complexes is the combined effect of two DNA backbone torsions (ε and ζ) which give rise to the well-known BI/BII conformational equilibrium. In this work we explain the sequence-dependent BII propensity observed in RpY steps (R = purine; Y = pyrimidine) at the tetranucleotide level with the help of a previously undetected C–H···O contact between atoms belonging to adjacent bases. Our results are supported by extensive multimicrosecond molecular dynamics simulations from the Ascona B-DNA Consortium, high-level quantum mechanical calculations, and data mining of the experimental structures deposited in the Protein Data Bank. ADN Dinàmica molecular DNA Molecular dynamics The Role of Unconventional Hydrogen Bonds in Determining BII Propensities in B-DNA