Exploring the Essential Dynamics of B-DNA.

The essential dynamics of different normal and chemically modified DNA duplexes pertaining to the B family have been extensively explored from molecular dynamics simulations using powerful data mining techniques. Some of them, which are presented here for the first time, might become standard, powerful tools to characterize the dynamical behavior of complex biomolecular structures such as nucleic acids. Their potential impact is illustrated by examining the extended trajectories sampled for the set of DNA duplexes considered in this study, which allows us to discuss the degree of conservation of the natural flexibility pattern of the different DNAs, which in specific cases contain severe chemical modifications.