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

ABSTRACT: 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 assumptio

SUBMITTER: Dans PD 

PROVIDER: S-EPMC6868377 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature