Competitive interaction of monovalent cations with DNA from 3D-RISM.

ABSTRACT: The composition of the ion atmosphere surrounding nucleic acids affects their folding, condensation and binding to other molecules. It is thus of fundamental importance to gain predictive insight into the formation of the ion atmosphere and thermodynamic consequences when varying ionic conditions. An early step toward this goal is to benchmark computational models against quantitative experimental measurements. Herein, we test the ability of the three dimensional reference interaction site model (3D-RISM) to reproduce preferential interaction parameters determined from ion counting (IC) experiments for mixed alkali chlorides and dsDNA. Calculations agree well with experiment with slight deviations for salt concentrations >200 mM and capture the observed trend where the extent of cation acc

SUBMITTER: Giambasu GM 

PROVIDER: S-EPMC4787805 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature