The static and dynamic structural heterogeneities of B-DNA: extending Calladine–Dickerson rules /

Pablo D Dans; Alexandra Balaceanu; Marco Pasi; Alessandro S Patelli; Daiva Petkevičiūtė; Jürgen Walther; Adam Hospital; Genís Bayarri; Richard Lavery; John H Maddocks; Modesto Orozco

doi:10.1093/nar/gkz905

Title	The static and dynamic structural heterogeneities of B-DNA: extending Calladine–Dickerson rules /
Authors	Dans, Pablo D ; Balaceanu, Alexandra ; Pasi, Marco ; Patelli, Alessandro S ; Petkevičiūtė, Daiva ; Walther, Jürgen ; Hospital, Adam ; Bayarri, Genís ; Lavery, Richard ; Maddocks, John H ; Orozco, Modesto
DOI	10.1093/nar/gkz905
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Is Part of	Nucleic acids research.. Oxford : Oxford University Press. 2019, vol. 47, iss. 21, p. 11090-11102.. ISSN 0305-1048. eISSN 1362-4962
Keywords [eng]	DNA ; molecular dynamics ; multimodality
Abstract [eng]	We present a multi-laboratory effort to describe the structural and dynamical properties of duplex B-DNA under physiological conditions. By processing a large amount of atomistic molecular dynamics simulations, we determine the sequence-dependent structural properties of DNA as expressed in the equilibrium distribution of its stochastic dynamics. Our analysis includes a study of first and second moments of the equilibrium distribution, which can be accurately captured by a harmonic model, but with nonlocal sequence-dependence. We characterize the sequence-dependent choreography of backbone and base movements modulating the non-Gaussian or anharmonic effects manifested in the higher moments of the dynamics of the duplex when sampling the equilibrium distribution. Contrary to prior assumptions, such anharmonic deformations are not rare in DNA and can play a significant role in determining DNA conformation within complexes. Polymorphisms in helical geometries are particularly prevalent for certain tetranucleotide sequence contexts and are always coupled to a complex network of coordinated changes in the backbone. The analysis of our simulations, which contain instances of all tetranucleotide sequences, allow us to extend Calladine–Dickerson rules used for decades to interpret the average geometry of DNA, leading to a set of rules with quantitative predictive power that encompass nonlocal sequence-dependence and anharmonic fluctuations.
Published	Oxford : Oxford University Press
Type	Journal article
Language	English
Publication date	2019
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„The static and dynamic structural heterogeneities of B-DNA: extending Calladine–Dickerson rules /“