Orthogonal polynomial approach to fluids with internal degrees of freedom: The case of polar, polarizable molecules

Lado, F.; Lomba, Enrique; Lombardero, M.

doi:10.1063/1.475864

Cited by 11 publications

(3 citation statements)

References 32 publications

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“…Close to the DNA surfaces, however, it is not at all clear whether the effect of a dielectric discontinuity as described by macroscopic electrostatics is justified. More realistic dielectric effects were taken into account by a space-dependent dielectric constant eðr rÞ (Lado et al, 1998). One could surmise that if the resulting interaction and phase behavior is similar for the two limiting cases e/e 1 ¼ 1 and e/e 1 ¼ ', dielectric effects on this molecular scale are not actually very important at all.…”

Section: The Modelmentioning

confidence: 99%

Azimuthal Frustration and Bundling in Columnar DNA Aggregates

Harreis

Likos

Löwen

2003

Biophysical Journal

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The interaction between two stiff parallel DNA molecules is discussed using linear Debye-Hückel screening theory with and without inclusion of the dielectric discontinuity at the DNA surface, taking into account the helical symmetry of DNA. The pair potential furthermore includes the amount and distribution of counterions adsorbed on the DNA surface. The interaction does not only depend on the interaxial separation of two DNA molecules, but also on their azimuthal orientation. The optimal mutual azimuthal angle is a function of the DNA-DNA interaxial separation, which leads to azimuthal frustrations in an aggregate. On the basis of the pair potential, the positional and orientational order in columnar B-DNA assemblies in solution is investigated. Phase diagrams are calculated using lattice sums supplemented with the entropic contributions of the counterions in solution. A variety of positionally and azimuthally ordered phases and bundling transitions is predicted, which strongly depend on the counterion adsorption patterns.

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Section: The Modelmentioning

confidence: 99%

Azimuthal Frustration and Bundling in Columnar DNA Aggregates

Harreis

Likos

Löwen

2003

Biophysical Journal

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“…The use of Gaussian quadratures for molecular liquids has been used by Lado and co-workers. 46,47 It is more appropriate to assemble the site f-bonds on each quadrature point for large molecular systems. The use of the vector-coupling coefficients, however, does not become a serious bottleneck for molecular systems treated in this article.…”

Section: ͑20͒mentioning

confidence: 99%

The use of distributed partial wave basis for accurate atom–molecule statistical distributions

Furuhama

Ten‐no

2002

The Journal of Chemical Physics

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We apply the distributed partial wave formulation to the calculation of atom–molecule statistical distributions. Site radial correlation functions are computed accurately by coupling multicenter contributions using the spherical harmonics expansion of three-dimensional intramolecular correlation functions. The results are systematically improved as the order of expansions increases. It is shown that the technique using spherical Bessel transforms with logarithmic grids, is particularly cost effective for accurate statistical distribution functions. We compared some numerical results with exact functions obtained by numerical integrations.

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“…Their spatial correlations are then given by < 0 (r) 0 (0) > = (r) + g 00 (r) 1]; (21) < 1 (r) 0 (0) > = g 10 (r); (22) < 1 (r) 1 (0) > = (r) + g 11 (r): (23) Rather than show these correlation functions for the three-dimensional calculation described above, I display instead the results for a similar quasitwo-dimensional polydisperse colloidal monolayer 8]. The only change needed in the calculation algorithm for the 2D version is the replacement of the Fourier transforms, with kernel sin(kr), by Hankel transforms, with kernel J 0 (kr), in Steps 2 and 4, where J 0 (x) is the Bessel function of order zero.]…”

Section: Polydisperse Colloidal Uidsmentioning

confidence: 99%