The role of water near charged interfaces: Molecular dynamics simulations of biological macromolecules in presence of high intense electric fields

Because of its central role in basically all aspects of science, water is certainly one of the most extensively investigated substances from a theoretical point of view. Moreover, the characterization of liquids and solutions under the effect of external electric fields is a long standing and challenging field of investigation for both theoretical and experimental approaches. In this work the behavior of water near charged interfaces has been evaluated considering two different cases: an ion in aqueous solution and a macromolecule of DNA. The methodology used is based on atomistic simulations, specifically adapted to account for the presence of exogenous electric fields. © 2011 IEEE