In a previous work, we studied the interaction of beta-amyloid fibrils (Abeta) with gold nanoparticles (AuNP) conjugated with the peptide CLPFFD-NH2. Here, we studied the effect of changing the residue sequence of the peptide CLPFFD-NH2 on the efficiency of conjugation to AuNP, the stability of the conjugates, and the affinity of the conjugates to the Abeta fibrils. We conjugated the AuNP with CLPFFD-NH 2 isomeric peptides (CDLPFF-NH2 and CLPDFF-NH2) and characterized the resulting conjugates with different techniques including UV-Vis, TEM, EELS, XPS, analysis of amino acids, agarose gel electrophoresis, and CD. In addition, we determined the proportion of AuNP bonded to the Abeta fibrils by ICP-MS. AuNP-CLPFFD-NH2 was the most stable of the conjugates and presented more affinity for Abeta fibrils with respect to the other conjugates and bare AuNP. These findings help to better understand the way peptide sequences affect conjugation and stability of AuNP and their interaction with Abeta fibrils. The peptide sequence, the steric effects, and the charge and disposition of hydrophilic and hydrophobic residues are crucial parameters when considering the design of AuNP peptide conjugates for biomedical applications.

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Matric potential ψ and hydraulic conductivity K at low water content θ often obey power laws in θ, but the exponents of these are largely empirical. Theories of fractal geometry and of thin‐film physics provide a basis for the observed power‐law behavior of ψ and K. Specifically, they lead to ψ ∝ θ−1/(3‐D) and K ∝ θ3/m(3 − D), where D is the Hausdorff dimension of the surface between the pore space and grains or matrix, and m is the exponent in the relation of disjoining pressure II and film thickness h, i.e., II ∝ h−m. These power laws may increase the reliability of extrapolating measurements of ψ and K at low θ. Using the data of Nimmo and Akstin (1988) to test our ideas, we found that, in the case of water in soils, m < 1 and, across length scales between 5 µm and 20 µm, 2.1 < D < 2.7. In the limit of smooth pore walls, D = 2. The measured hydraulic conductivities lie between upper and lower bounds of K(θ) that we computed using three trial distributions of pore radius.

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Quartz and corundum surfaces in water are capable of adsorbing and releasing protons, a behavior attributed to the amphoteric character of their silanol and ab initio calculations are used to obtain different charge densities on crystalline (101) quartz and (001) corundum surfaces and the corresponding charge delocalization after deprotonation of the silanol and aluminol groups, respectively. Then, classical molecular dynamics simulations are used to study the interaction of water with the charged quartz and corundum surfaces in the presence of aqueous solutions of monovalent alkali and alkalineearth metal chlorides. Results include density profiles of adsorbed cations, and the effect of cations on the orientation profiles of water molecules close to the mineral surfaces and the distance at which such surfaces become neutral or reverse their charges. In all cases where there are experimental or simulation data, the results here compare very well. The adsorption density of cations on quartz increases with the size of the cations, either monovalent or divalent. The density of adsorbed monovalent cations on corundum decreases for larger cation sizes, while this behavior on quartz is the opposite. In both cases the adsorption of cations is enhanced by the increase of the surface charge. Adsorption on corundum is much more extensive compared to that on quartz for all surface charges and cations. The sequence of simulations of cation adsorption on silica and alumina provide support to the idea that high isoelectric point materials preferentially adsorb well-hydrated cations and low isoelectric point materials preferentially adsorb poorly hydrated cations. The results of this work are expected to contribute to improving current knowledge on the interaction of mineral oxides with macromolecules, such as polyelectrolytes in solid−liquid separation processes and biomolecules in lung inflammatory processes.

Molecular dynamics simulations are used to study adsorption of cations on the (010) kaolinite edge surface at and above the pH of zero charge. The cation solutions are highly concentrated and include alkali and alkaline-earth metals. It is known that the pH-dependent edge surface of kaolinite is more reactive than the basal surfaces and more eager to adsorb metal ions; however, knowledge of the atomic scale is scarce regarding the structure of the surface edge, charge distribution, solvation, and structure of layers of adsorbed cations. First, ab initio calculations are used to determine the energetically most favorable surface terminations and the distribution of partial atomic charges on both neutral (protonated) and negatively charged (deprotonated) edge surfaces of kaolinite. Then, molecular dynamics simulations are used to study the solvation of kaolinite and the adsorption of cations. Results include density profiles of adsorbed cations, orientation profiles of water molecules close to the mineral surface for different cations, and the distance at which such surfaces become neutral or reverse their charges. Results compare well with available experimental and simulation data. Findings are expected to contribute to the selection or design of organic compounds that effectively adhere to kaolinite in aqueous electrolyte solutions in water recovery processes.

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