Biomedical subjects

Roland Roth

Publications and source records attributed to Roland Roth.

6 recordsLinked to original sources

PubMed2006

Depletion potential between large spheres immersed in a multicomponent mixture of small spheres.

We analyze the depletion potential between large spheres in a multicomponent mixture of dense small spheres (up to seven components) using the integral equation theory (IET), in which semiempirical bridge functions are incorporated, and the insertion approach within the framework of density functional theory (DFT). The diameters of the small spheres considered are in the range of d(S)-5d(S). The results from the IET and DFT are in close agreement with each other. The depletion potential in the mixture is substantially different from that in a one-component system of dense small spheres with diameter d(S). In comparison with the latter, the former possesses in general a less pronounced oscillatory structure, and the free-energy barrier for large spheres to overcome before reaching the contact is significantly reduced. This tendency can be enhanced as the number of components increases. In a several-component mixture of small spheres whose diameters are suitably chosen and in which the packing fractions of the components share the same value, the depletion potential is essentially short ranged and attractive and possesses a sufficiently large, negative value at the contact.

Biophysical Phenomena↗

PubMed2006

Morphometric approach to the solvation free energy of complex molecules.

We show that the solvation free energy of a complex molecule such as a protein can be calculated using only four geometrical measures of the molecular structure and corresponding thermodynamical coefficients. We compare results from this morphometric approach to those obtained by an elaborate statistical-mechanical theory in liquid state physics for a large variety of different structures of protein G and find excellent agreement. Since the computational time is drastically reduced, the new approach provides a practical and efficient way for calculating the solvation free energy which can be employed when this quantity has to be calculated for a large number of structures, as in a simulation study of protein folding.

Models, Chemical↗

PubMed2006

A new generalization of the Carnahan-Starling equation of state to additive mixtures of hard spheres.

We introduce an expansion of the equation of state for additive hard-sphere mixtures in powers of the total packing fraction with coefficients which depend on a set of weighted densities used in scaled particle theory and fundamental measure theory. We demand that the mixture equation of state recovers the quasiexact Carnahan-Starling [J. Chem. Phys. 51, 635 (1969)] result in the case of a one-component fluid and show from thermodynamic considerations and consistency with an exact scaled particle relation that the first and second orders of the expansion lead unambiguously to the Boublik-Mansoori-Carnahan-Starling-Leland [J. Chem. Phys. 53, 471 (1970); J. Chem. Phys. 54, 1523 (1971)] equation and the extended Carnahan-Starling equation introduced by Santos et al. [Mol. Phys. 96, 1 (1999)]. In the third order of the expansion, our approach allows us to define a new equation of state for hard-sphere mixtures which we find to be more accurate than the former equations when compared to available computer simulation data for binary and ternary mixtures. Using the new mixture equation of state, we calculate expressions for the surface tension and excess adsorption of the one-component fluid at a planar hard wall and compare its predictions to available simulation data.

Journal Article↗

PubMed2006

Effect of many-body interactions on the bulk and interfacial phase behavior of a model colloid-polymer mixture.

We study a model suspension of sterically stabilized colloidal particles and nonadsorbing ideal polymer coils, both in bulk and adsorbed against a planar hard wall. By integrating out the degrees of freedom of the polymer coils, we derive a formal expression for the effective one-component Hamiltonian of the colloids. We employ an efficient Monte Carlo simulation scheme for this mixture based on the exact effective colloid Hamiltonian; i.e., it incorporates all many-body interactions. The many-body character of the polymer-mediated effective interactions between the colloids yields bulk phase behavior and adsorption phenomena that differ substantially from those found for pairwise simple fluids. We determine the phase behavior for size ratios q=sigma(p)/sigma(c)=1, 0.6, and 0.1, where sigma(c) and sigma(p) denote the diameters of the colloids and polymer coils, respectively. For q=1 and 0.6, we find both a fluid-solid and a stable colloidal gas-liquid transition with an anomalously large bulk liquid regime caused by the many-body interactions. We compare the phase diagrams obtained from simulations with the results of the free-volume approach and with direct simulations of the true binary mixture. Although we did not simulate the polymer coils explicitly, we are able to obtain the three partial structure factors and radial distribution functions. We compare our results with those obtained from density functional theory and the Percus-Yevick approximation. We find good agreement between all results for the structure. We also study the mixture in contact with a single hard wall for q=1. Upon approach of the gas-liquid binodal, we find far from the triple point, three layering transitions in the partial wetting regime.

Journal Article↗

PubMed2005

Physics of size selectivity.

We demonstrate that two mechanisms used by biological ion channels to select particles by size are driven by entropy. With uncharged particles in an infinite cylinder, we show that a channel that attracts particles is small-particle selective and that a channel that repels water from the wall is large-particle selective. Comparing against the extensive density-functional theory calculations of our model, we find that the main physics can be understood with surprisingly simple bulk models that neglect the confining geometry of the channel completely.

Algorithms↗

PubMed2005

Bulk and inhomogeneous mixtures of hard rods and excluded-volume polymer: a density functional approach.

We present a density functional theory for a mixture of hard rods and polymer modeled as chains of hard tangent spheres which refines the theory proposed in the paper by Phys. Rev. E 68, 062501 (2003)]. The improvement involves a semiempirical formula for the contact value of the sphere-sphere radial distribution function of the sphere and needle reference system, which includes the important depletion effect induced by the needles. The new functional yields slightly broader phase coexistence envelopes but the changes affect mainly the polymer-rich binodal branches. After analyzing the bulk phase behavior the structure of hard-rod-polymer mixture close to a hard wall is examined. An increase of the chain length leads to an increase of the average polymer segment contact value. This behavior may lead to a qualitative difference of the polymer segment profiles: from an effective repulsion of the polymer segments to an effective attraction, which can be observed by a change of sign of the excess adsorption. By analyzing the orientational order parameter profiles we have found that the polymer coils decrease the tendency of needles to adopt anisotropic configurations.

Journal Article↗