Molecular dynamics simulations of a single DNA strand under the action of a continuous wave electric field

摘要

To theoretically characterize structural and physical changes in an oligonucleotide molecule under the effect of electric continuous waves at 900 MHz, a nanoscopic system of a simple DNA fragment in water solution has been studied by means of molecular dynamics techniques. Simulations have been carried out for both unexposed and exposed conditions. To calculate macroscopic properties, such as the free energy of the system using statistical-mechanics on a single simulated trajectory, the hypothesis of ergodicity in the wide sense has been tested both in unexposed and exposed conditions. Results, obtained with atomistic scale resolution, show no significant differences in the free energy, at least for an E field below 10 V/m.