Coarse-grained molecular dynamics simulation of cation distribution profiles on negatively charged lipid membranes during phase separation.

Revealing the ion distributions on a charged lipid membrane in aqueous solution under the influence of long-range interactions is essential for understanding the origin of the stability of the bilayer structure and the interaction between biomembranes and various electrolytes. However, the ion distributions and their dynamics associated with the phase separation process of the lipid bilayer membrane are still unclear. We perform coarse-grained molecular dynamics simulations to reveal the Na and Cl distributions on charged phospholipid bilayer membranes during phase separation.

Influence of Charge Lipid Head Group Structures on Electric Double Layer Properties.

In this study we derived a model for a multicomponent lipid monolayer in contact with an aqueous solution by means of a generalized classical density functional theory and Monte Carlo simulations. Some of the important biological lipid systems were studied as monolayers composed of head groups with different shapes and charge distributions. Starting from the free energy of the system, which includes the electrostatic interactions, additional internal degrees of freedom are included as positional and orientational entropic contributions to the free energy functional.

Reappearance of slow mode in mixtures of polyethylene glycol and poly(sodium methacrylate).

Mixtures of an anionic polyelectrolyte, poly(sodium methacrylate), NaPMA, and a neutral polymer, polyethylene glycol, PEG, were investigated by dynamic and static light scattering techniques at different concentrations and chain-lengths of PEG. The NaPMA standard with a narrow molecular weight distribution was chosen for the study. The so called slow-mode behaviour, characteristic of salt-free NaPMA solutions, vanishes as the simple salt, NaCl in this case, is added in a sufficient amount.

Shielded attractive shell model again: resummed thermodynamic perturbation theory for central force potential.

The approach developed earlier to describe the dimerizing shielded attractive shell (SAS) primitive model of chemical association due to Cummings and Stell is generalized and extended to include a description of a polymerizing SAS model. Our extension is based on the combination of the resummed thermodynamic perturbation theory for central force (RTPT-CF) associating potential and self consistent scheme, which takes into account the changes in the system free volume due to association. Theoretical results for thermodynamical properties of the model at different bonding length, density and temperature are compared against newly generated computer simulation results.

The impact of canopy managements on grape and wine composition of cv. 'Istrian Malvasia' (Vitis vinifera L.).

Background: The interest in producing wines preferred by consumers increases the need for improving practices to modify grape and wine composition. The aim of this study was to assess the impacts of three different canopy management measures, (1) early leaf removal in the cluster zone, (2) removal of young leaves above the second pair of wires and (3) Double Maturation Raisonnée, on the yield and chemical composition of 'Istrian Malvasia' grape and wine.

Results: Double Maturation Raisonnée had a significantly greater impact on phenolic compounds, while the highest soluble solids (24.

Interactions between charged surfaces mediated by stiff, multivalent zwitterionic polymers.

The interaction between like-charged objects in electrolyte solutions can be heavily altered by the presence of multivalent ions which possess a spatially distributed charge. In this work, we examine the influence of stiff, multivalent zwitterionic polymers on the interaction between charged surfaces using a splitting field theory previously shown to be accurate for the weak to the intermediate to the strong electrostatic coupling regimes. The theory is compared to Monte Carlo simulations and good agreement is found between both approaches.

Electrolyte Solution at Zwitterionic Lipid Layer.

A coarse-grained model of simple monovalent electrolyte solution in contact with a zwitterionic lipid layer in continuum solvent is studied by canonical Monte Carlo computer simulations and extended Poisson-Boltzmann theory. A structure of zwitterionic layer as well as concentration profiles of positively and negatively charged monovalent ions were obtained from simulations and compared to theoretical predictions. A relatively good agreement between the Monte Carlo computer simulations and theory was observed.

Changes in fruit quality parameters of four Ribes species during ripening.

There are no defined maturity parameters for berry fruit which often results in harvesting and marketing of inedible, immature or over ripe berries. In the present study the changes in quality characteristics of different white-, red-, and black-currant cultivars as well as gooseberry and jostaberry fruit were investigated at three maturity stages. Colour parameters, berry juice pH level and the content of sugars, organic acids and phenolic compounds have been evaluated.

Experimental and theoretical study of the silica particle interactions in the presence of multivalent rod-like ions.

The silica particle interactions in the presence of spermidine were systematically investigated both from experimental and theoretical points of view. The hydrodynamic radii and the corresponding polydispersity indices of the colloidal silica particles were determined by dynamic light scattering (DLS) as a function of spermidine concentration. Whereas the effective size of the silica particles increases with increasing spermidine concentration (pointing to the particle aggregation), the polydispersity index first increases reaches a maximum and then further decreases with the increasing spermidine concentration.

Recycling of uranyl from contaminated water.

Many separation processes are related to the behavior of ions close to charged surfaces. In this work, we examine uranyl ions, which can be considered as rod-like molecular ions with a spatially distributed charge, embedded in a system of like charged surfaces. The analysis of the system is based on an approximate field theory which is accurate from the weak to the strong electrostatic coupling regimes.

Attraction between like-charged surfaces: effect of counterion dimerization.

A force between two equally charged surfaces depends on the composition of intervening solution. While the force is always repulsive for monovalent counterions, multivalent counterions turn the interaction into the attractive one. An example of the attraction between like charged surfaces is the aggregation of colloidal particles mediated by multivalent counterions with spatially separated charges.

Debye-Hückel theory for mixtures of rigid rodlike ions and salt.

Like-charged surfaces are able to attract each other if they are embedded in an electrolyte solution of multivalent rodlike ions, even if the rods are long. To reproduce this ability the Poisson-Boltzmann model has recently been extended so as to account for the rodlike structure of the mobile ions. Our model properly accounts for intraionic correlations but still neglects correlations between different rodlike ions.

Thermodynamics of the lysozyme--salt interaction from calorimetric titrations.

It is well-known that the addition of salts influences the properties of proteins in solution. The essential nature of this phenomenon is far from being fully understood, partly due to the absence of the relevant thermodynamic information. To help fill this gap, in this work isothermal titration calorimetry (ITC) was employed to study the ion-lysozyme association in aqueous buffer solutions at pH = 4.

Potential of mean force between charged colloids: effect of dielectric discontinuities.

The potential of mean force between two spherical and like-charged macroions in a salt-free aqueous solution has been determined using an extended primitive model and canonical Monte Carlo simulations. The systems considered covered the range from a purely repulsive to a purely attractive potential of mean force as the electrostatic coupling was increased. The macroions were modeled as spherical dielectric cavities, and the polarization surface charge densities occurring at the dielectric discontinuities were expanded in spherical harmonics.

Ionic correlations in the inhomogeneous atmosphere surrounding cylindrical polyions: catalytic effects of polyions.

The structural properties of linear polyelectrolyte solutions in the presence of a salt as evidenced through ionic correlations in the inhomogeneous atmosphere around a polyion and their consequence such as the catalytic potential are studied by using Monte Carlo simulation techniques. The simulations are performed on the cylindrical cell model where a uniformly charged hard cylinder mimics the linear polyion, which is caged in its own cylindrical cell containing counterions and salt. The cell (volume) average of the interionic correlations is presented as a function of the polyion and salt concentrations and ion radius.

Solubility of lysozyme in polyethylene glycol-electrolyte mixtures: the depletion interaction and ion-specific effects.

The solubility of aqueous solutions of lysozyme in the presence of polyethylene glycol and various alkaline salts was studied experimentally. The protein-electrolyte mixture was titrated with polyethylene glycol, and when precipitation of the protein occurred, a strong increase of the absorbance at 340 nm was observed. The solubility data were obtained as a function of experimental variables such as protein and electrolyte concentrations, electrolyte type, degree of polymerization of polyethylene glycol, and pH of the solution; the last defines the net charge of the lysozyme.

Bridging like-charged macroions through long divalent rodlike ions.

Like-charged macroions in aqueous electrolyte solution can attract each other because of the presence of inter- and/or intramolecular correlations. Poisson-Boltzmann theory is able to predict attractive interactions if the spatially extended structure (which reflects the presence of intramolecular correlations) of the mobile ions in the electrolyte is accounted for. We demonstrate this for the case of divalent, mobile ions where each ion consists of two individual charges separated by a fixed distance.

Counterion-counterion correlation in the double layer around cylindrical polyions: counterion size and valency effects.

Monte Carlo simulation and Poisson-Boltzmann results on some aspects of structure and thermodynamics of aqueous polyelectrolyte solutions are presented. The polyelectrolyte solution is described by an infinitely long cylindrical polyion surrounded by counterions modeled as rigid ions moving in a continuum dielectric. Ion-ion correlations in the form of volume average of the counterion-counterion distribution function in the double layer surrounding the polyion are reported for mono- and divalent counterions and for a range of polyion concentrations and charge density parameters in each case.

Computer simulations and theoretical aspects of the depletion interaction in protein-oligomer mixtures.

The depletion interaction between proteins caused by addition of either uncharged or partially charged oligomers was studied using the canonical Monte Carlo simulation technique and the integral equation theory. A protein molecule was modeled in two different ways: either as (i) a hard sphere of diameter 30.0 A with net charge 0, or +5, or (ii) as a hard sphere with discrete charges (depending on the pH of solution) of diameter 45.

Theoretical aspects and computer simulations of flexible charged oligomers in salt-free solutions.

The structural and thermodynamic properties of a model solution containing flexible charged oligomers and an equivalent number of counterions were studied by means of the canonical Monte Carlo simulation and integral equation theory. The oligomers were represented as freely jointed chains of charged hard spheres. In accordance with the primitive model of electrolyte solutions, the counterions were modeled as charged hard spheres and the solvent as a dielectric continuum.

Analysis of osmotic pressure data for aqueous protein solutions via a multicomponent model.

Integral equation theories and Monte Carlo simulations were used to study the Donnan equilibrium, which is established by an equilibrium distribution of a simple electrolyte between an aqueous protein-electrolyte mixture and an aqueous solution of the same simple electrolyte, when these two phases are separated by a semipermeable membrane. In order to describe the unusually low osmotic pressure found in many experiments we assumed that protein molecules can form dimers. The model solution contains proteins in a monomeric form, represented as charged hard spheres, or in a dimerized form, modeled as fused charged hard spheres.

Theoretical study of catalytic effects in micellar solutions.

The catalytic effect of charged micelles as manifested through the increased collision frequency between the counterions of an electrolyte in the presence of such micelles is explored by the Monte Carlo simulation technique and various theoretical approaches. The micelles and ions are pictured as charged hard spheres embedded in a dielectric continuum with the properties of water at 298 K with the charge on micelles varying from zero to z(m) = 50 negative elementary charges. Analytical theories such as (i) the symmetric Poisson-Boltzmann theory, (ii) the modified Poisson-Boltzmann theory, and (iii) the hypernetted-chain integral equation are applied and tested against the Monte Carlo data for micellar ions (m) with up to 50 negative charges in aqueous solution with monovalent counterions (c; z(c) = +1) and co-ions (co; z(co) = -1).

Osmotic Pressure, Small-Angle X-Ray, and Dynamic Light Scattering Studies of Human Serum Albumin in Aqueous Solutions.

Osmotic pressure measurements of human serum albumin (HSA) dissolved in water and in 0.01, 0.1, and 1.