Biomedical subjects

Marcia C Barbosa

Publications and source records attributed to Marcia C Barbosa.

7 recordsLinked to original sources

PubMed2006

Structural anomalies for a three dimensional isotropic core-softened potential.

Using molecular dynamics simulations we investigate the structure of a system of particles interacting through a continuous core-softened interparticle potential. We found for the translational order parameter t a local maximum at a density rho(t-max) and a local minimum at rho(t-min)>rho(t-max). Between rho(t-max) and rho(t-min), the t parameter anomalously decreases upon increasing pressure. For the orientational order parameter Q(6) a maximum was observed at a density rho(t-max)<rho(Qmax)<rho(t-min). For densities between rho(Qmax) and rho(t-min), both the translational (t) and orientational (Q(6)) order parameters have anomalous behavior. We know that this system also exhibits density and diffusion anomalies. We found that the region in the pressure-temperature phase diagram of the structural anomaly englobes the region of the diffusion anomaly that is larger than the region limited by the temperature of maximum density. This cascade of anomalies (structural, dynamic, and thermodynamic) for our model has the same hierarchy as that observed for the simple point charge/extended water.

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PubMed2006

Thermodynamic and dynamic anomalies for dumbbell molecules interacting with a repulsive ramplike potential.

Using collision driven discrete molecular dynamics, we investigate the thermodynamics and dynamics of systems of 500 dumbbell molecules interacting by a purely repulsive ramplike discretized potential, consisting of n steps of equal size. We compare the behavior of the two systems, with n=18 and n=144 steps. Each system exhibits both thermodynamic and dynamic anomalies, a density maximum and the translational and rotational mobilities show anomalous behavior. Starting with very dense systems and decreasing the density, both mobilities first increase, reach a maximum, then decrease, reach a minimum, and finally increase; this behavior is similar to the behavior of SPC/E (Simple Point Charge-Extended) water. The regions in the pressure-temperature plane of translational and rotational mobility anomalies depend strongly on n. The product of the translational diffusion coefficient and the orientational correlation time increases with temperature, in contrast with the behavior of most liquids.

Journal Article↗

PubMed2006

Thermodynamic and dynamic anomalies for a three-dimensional isotropic core-softened potential.

Using molecular-dynamics simulations and integral equations (Rogers-Young, Percus-Yevick, and hypernetted chain closures) we investigate the thermodynamics of particles interacting with continuous core-softened intermolecular potential. Dynamic properties are also analyzed by the simulations. We show that, for a chosen shape of the potential, the density, at constant pressure, has a maximum for a certain temperature. The line of temperatures of maximum density (TMD) was determined in the pressure-temperature phase diagram. Similarly the diffusion constant at a constant temperature, D, has a maximum at a density rho(max) and a minimum at a density rho(min) < rho(max). In the pressure-temperature phase diagram the line of extrema in diffusivity is outside of the TMD line. Although this interparticle potential lacks directionality, this is the same behavior observed in simple point charge/extended water.

Journal Article↗

PubMed2005

Incorporation of excluded-volume correlations into Poisson-Boltzmann theory.

We investigate the effect of excluded-volume interactions on the electrolyte distribution around a charged macroion. First, we introduce a criterion for determining when hard-core effects should be taken into account beyond standard mean-field Poisson-Boltzmann (PB) theory. Next, we demonstrate that several commonly proposed local-density-functional approaches for excluded-volume interactions cannot be used for this purpose. Instead, we employ a nonlocal excess free energy by using a simple constant-weight approach. We compare the ion distribution and osmotic pressure predicted by this theory with Monte Carlo simulations. They agree very well for weakly developed correlations and give the correct layering effect for stronger ones. In all investigated cases our simple weighted-density theory yields more realistic results than the standard PB approach, whereas all local density theories do not improve on the PB density profiles, but on the contrary, deviate even more from the simulation results.

Journal Article↗

PubMed2005

Liquid polymorphism and density anomaly in a lattice gas model.

We present a simple model for an associating liquid in which polymorphism and density anomaly are connected. Our model combines a two dimensional lattice gas with particles interacting through a soft core potential and orientational degrees of freedom represented through thermal "ice variables." The competition between the directional attractive forces and the soft core potential leads to a phase diagram in which two liquid phases and a density anomaly are present. The coexistence line between the low density liquid and the high density liquid has a positive slope contradicting the surmise that the presence of a density anomaly implies that the high density liquid is more entropic than the low density liquid.

Journal Article↗

PubMed2004

Screening of spherical colloids beyond mean field: a local density functional approach.

We study the counterion distribution around a spherical macroion and its osmotic pressure in the framework of the recently developed Debye-Hückel-hole-cavity (DHHC) theory. This is a local density functional approach which incorporates correlations into Poisson-Boltzmann theory by adding a free energy correction based on the one-component plasma. We compare the predictions for ion distribution and osmotic pressure obtained by the full theory and by its zero temperature limit with Monte Carlo simulations. They agree excellently for weakly developed correlations and give the correct trend for stronger ones. In all investigated cases the DHHC theory and its computationally simpler zero temperature limit yield better results than the Poisson-Boltzmann theory.

Journal Article↗

PubMedDate not supplied

Linear DNA low efficiency transfection by liposome can be improved by the use of cationic lipid as charge neutralizer.

A plasmid expressing the beta-galactosidase enzyme was used to transfect Vero cells in order to evaluate the efficiency of a liposome-mediated transfection by circular and linear DNA. The results obtained showed a low rate of transfection by linear DNA:liposome complexes. To explore whether the structure of the complexes was interfering with the transfection, atomic force microscopy (AFM) was used. It has confirmed the difference between the linear and circular condensates: whereas the circular DNA:liposome complexes presented compact spherical or cylindrical structures of about 100-800 nm, the linear DNA showed pearl necklace-like structures, with pearls varying from 250 to 400 nm. On the basis of the theory proposed by Kuhn et al. (1999), low concentrations of cationic amphihile were used to neutralize or reverse the DNA charge in order to improve the transfection efficiency of the linear DNA. Using this method, we were able to obtain the expression of the transgene without an associated toxicity observed with the linear DNA liposome delivery.

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