Marcela A Morini

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The discovery of small-molecule drugs aimed at disrupting protein-protein associations is expected to lead to promising therapeutic strategies. The small molecule binds to the target protein thus replacing its natural protein partner. Noteworthy, structural analysis of complexes between successful disruptive small molecules and their target proteins has(More)
The purpose of the work is to compare the influence of the multilamellarity, phase state, lipid head groups and ionic media on the origin of the surface potential of lipid membranes. With this aim, we present a new analysis of the zeta potential of multilamellar and unilamellar vesicles composed by phosphatidylcholines (PC) and phosphatidylethanolamines(More)
The comprehension of the structure and behavior of water at interfaces and under nanoconfinement represents an issue of major concern in several central research areas like hydration, reaction dynamics and biology. From one side, water is known to play a dominant role in the structuring, the dynamics and the functionality of biological molecules, governing(More)
Ligands must displace water molecules from their corresponding protein surface binding site during association. Thus, protein binding sites are expected to be surrounded by non-tightly-bound, easily removable water molecules. In turn, the existence of packing defects at protein binding sites has been also established. At such structural motifs, named(More)
A computational modeling (in gas phase) to study the disposition of the homologous surfactants in a bidimensional simple model of mixed and homogeneous micelles was performed for the case of R-trimethylammonium bromide surfactants with different linear R lengths from R = C(5) to C(17). First, the bidimensional homogeneous (one component) micelle was(More)
The interaction between homologous surfactants in mixed micelles was studied by the Regular Solution Theory of mixed micelles. The interaction is independent of the nature of the polar head groups and attractive and the interaction parameter betaM depends linearly on the difference in chain length DeltanC. The interaction becomes ideal at(More)
The mixed surfactant system sodium 10-undecenoate (SUD)-dodecyltrimethylammonium bromide (DTAB) was studied by computational simulation to determine the composition and structure of the mixed microstructures. Results were contrasted with experimental data obtained from literature and our own laboratory. The modelization predicts spherical or cylindrical(More)
The micellization of an aqueous mixture of sodium dodecanoate (SDD) and sodium 10-undecenoate (SUD) was studied with the theory of mixed micellization. A strong nonideality was found, with a preferential composition of mixed micelles. This phenomenon was interpreted on the basis of the interaction between the vinyl group and water by hydrogen bonding. The(More)
The aqueous mixed system decyltrimethylammonium bromide (C(10)TAB)-hexadecyltrimethylammonium bromide (C(16)TAB) was studied by conductivity, ion-selective electrodes, surface tension, and fluorescence spectroscopy techniques. The mixture critical micelle concentration, cmc(*), aggregation number, N( *), and micelle molar conductivity, Lambda(M)(cmc),(More)
We employ molecular dynamics simulations to study the hydration properties of Dipalmitoylphosphatidylcholine (DPPC) bilayers, both in the gel and the liquid crystalline states. We show that while the tight hydration centers (PO and CO moieties) are significantly hydrated in both phases, the gel-fluid transition involves significant changes at the second(More)