Molecular dynamics studies of the behaviour of water molecules and small ions in concentrated solutions of polymeric B-DNA

Molecular dynamics calculations are carried out for systems of hexagonally packed B-DNA molecules in aqueous solutions containing Na+, Ca2+ and Cl- ions. Attention is focussed on the static ordering and dynamics of water molecules and small ions in the vicinity of the DNA. Results are reported for hydration numbers, solvent molecule mobilities and DNA-counterion distributions, and comparison is made with the available experimental data and with simulations of related systems.