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

摘要: We present a multi-laboratory effort to describe the structural and dynamical properties of duplex B-DNA under physiological conditions. By processing large amount atomistic molecular dynamics simulations, we determine sequence-dependent DNA as expressed in equilibrium distribution its stochastic dynamics. Our analysis includes study first second moments distribution, which can be accurately captured by harmonic model, but with nonlocal sequence-dependence. characterize choreography backbone base movements modulating non-Gaussian or anharmonic effects manifested higher when sampling distribution. Contrary prior assumptions, such deformations are not rare play significant role determining conformation within complexes. Polymorphisms helical geometries particularly prevalent for certain tetranucleotide sequence contexts always coupled complex network coordinated changes backbone. The our contain instances all sequences, allow us extend Calladine-Dickerson rules used decades interpret average geometry DNA, leading set quantitative predictive power that encompass sequence-dependence fluctuations.