Structure and dynamics of water between segments of parallel DNA molecules

Reddy, M. Rami; Foster, K.; Berkowitz, Max L.

doi:10.1016/0167-7322(89)80077-7

Cited by 1 publication

(2 citation statements)

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“…32,33 These ordered waters lead to strong repulsive hydration forces between DNA strands. 33 Two decades ago, Rau and Parsegian had proposed that rearrangement of these solvent molecules was responsible for an observed decrease in the decay length of repulsive hydration forces between DNA strands in the presence of polyvalent cations, and that this rearrangement could even lead to attractive hydration forces between DNA strands. 1 Further studies by Todd et al 34 found that the attractive hydration force between cation condensed DNA strands was approximately twice the repulsive force.…”

Section: For a Review)mentioning

confidence: 99%

“…This last mechanism, the effect of water structure on condensation, has been the least well-characterized. DNA is known to order approximately three layers of solvent, causing the water molecules to orient so that their dipoles lie along the direction of the DNA’s electric field. , These ordered waters lead to strong repulsive hydration forces between DNA strands . Two decades ago, Rau and Parsegian had proposed that rearrangement of these solvent molecules was responsible for an observed decrease in the decay length of repulsive hydration forces between DNA strands in the presence of polyvalent cations, and that this rearrangement could even lead to attractive hydration forces between DNA strands .…”

Section: Introductionmentioning

confidence: 99%

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Attractive Hydration Forces in DNA–Dendrimer Interactions on the Nanometer Scale

Mills

Orr²,

Holl

et al. 2013

J. Phys. Chem. B

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The energetic contribution of attractive hydration forces arising from water ordering is an interesting but often neglected aspect of macromolecular interactions. Ordering effects of water can bring about cooperativity in many intermolecular transactions, in both the short and long range. Given its high charge density, this is of particular importance for DNA. For instance, in nanotechnology, highly charged dendrimers are used for DNA compaction and transfection. Hypothesizing that water ordering and hydration forces should be maximal for DNA complexes that show charge complementarity (positive-negative), we present here analysis of water ordering from molecular dynamics simulations and free energy calculations of the interaction between DNA and a nanoparticle with a high positive charge density. Our results indicate not only that complexation of the dendrimer with DNA affects the local water structure, but also that ordered water molecules facilitate long range interactions between the molecules. This contributes significantly to the free energy of binding of dendrimers to DNA and extends the interaction well beyond the electrostatic range of the DNA. Such water effects are of potentially substantial importance in cases when molecules appear to recognize each other across sizable distances, or for which kinetic rates are too fast to be due to pure diffusion. Our results are in good agreement with experiments on the role of solvent in DNA condensation by multivalent cations and exemplify a microscopic realization of mean-field phenomenological theories for hydration forces between mesoscopic surfaces.

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