Title :
The role of water near charged interfaces: Molecular dynamics simulations of biological macromolecules in presence of high intense electric fields
Author :
Marracino, Paolo ; Apollonio, Francesca ; Mattia, Valentina Di ; Liberti, Micaela ; Amadei, Andrea ; d´Inzeo, Guglielmo
Author_Institution :
Dept. of Inf. Eng., Electron. & Telecommun. (DIET), ICEmB, Sapienza Univ. of Rome, Rome, Italy
Abstract :
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.
Keywords :
DNA; bioelectric phenomena; molecular biophysics; molecular dynamics method; water; DNA; aqueous solution; atomistic simulation; biological macromolecules; charged interfaces; exogenous electric fields; external electric fields; high intense electric fields; molecular dynamics simulation; water; Biological system modeling; Context; DNA; Electric fields; Mathematical model; Solid modeling; Water;
Conference_Titel :
General Assembly and Scientific Symposium, 2011 XXXth URSI
Conference_Location :
Istanbul
Print_ISBN :
978-1-4244-5117-3
DOI :
10.1109/URSIGASS.2011.6051306
