Evaluation of elastic properties of atomistic DNA models

A number of intriguing aspects in dynamics of double-helical DNA is related to the coupling between its macroscopic and microscopic states. A link between the elastic properties of long DNA chains and their atom-level dynamics can be established by comparing the worm-like chain model of polymer DNA with the conformational ensembles produced by molecular dynamics simulations. This problem is complicated by the complexity of the DNA structure, the small size of DNA fragments, and relatively short trajectory durations accessible in computer simulations of microscopic DNA dynamics. A careful study of all these aspects has been performed by using longer DNA fragments and increased durations of MD trajectories as compared to earlier such investigations. Special attention is paid to the necessary conditions and criteria of time convergence, and the possibility to increase the sampling by using constrained DNA models and simplified simulation conditions. It is found that dynamics of 25-mer duplexes with regular sequences agrees well with the worm-like chain theory and that accurate evaluation of DNA elastic parameters requires at least two turns of the double helix and approximately 20-ns duration of trajectories. Bond length and bond-angle constraints affect the estimates within numerical errors. In contrast, simplified treatment of solvation can strongly change the observed elastic parameters of DNA. The elastic parameters evaluated for AT- and GC-alternating duplexes reasonably agree with experimental data and suggest that, in different basepair sequences, the torsional and stretching elasticities vary stronger than the bending stiffness.