Dynamical Aspects of TEM-1 β-Lactamase Probed by Molecular Dynamics

The dynamical aspects of the fully hydrated TEM-1 β-lactamase have been determined by a 5 ns Molecular Dynamics simulation. Starting from the crystallographic coordinates, the protein shows a relaxation in water with an overall root mean square deviation from the crystal structure increasing up to 0.17 nm, within the first nanosecond. Then a plateau is reached and the molecule fluctuates around an equilibrium conformation. The results obtained in the first nanosecond are in agreement with those of a previous simulation (Diaz et al., J. Am. Chem. Soc., (2003) 125, 672–684). The successive equilibrium conformation in solution shows an increased mobility characterized by the following aspects. A flap-like translational motion anchores the Ω-loop to the body of the enzyme. A relevant part of the backbone dynamics implies a rotational motion of one domain relative to the other. The water molecules in the active site can exchange with different residence times. The H-bonding networks formed by the catalytic residues are frequently interrupted by water molecules that could favour proton transfer reactions. An additional simulation, where the aspartyl dyad D214–D233 was considered fully deprotonated, shows that the active site is destabilized.     

On the effect of a point mutation on the reactivity of CuZn superoxide dismutase: a theoretical study

In this paper, we investigate the effects of a point mutation on the enzymatic activity of copper-zinc superoxide dismutase, which we recently studied in detail by means of a theoretical-computational procedure. Comparison of the reactivity of the initial catalytic steps in this mutant (G93A mutation far from the active site) with our previous data, reveals the beautiful mechanical-dynamical architecture of the enzyme, altered by such an apparently irrelevant mutation. Finally, our results suggest a possible atomic-molecular-based explanation for the mutant-pathology correlation, in line with the most recent experimental data.     

Ordered patterning of nanometric rings of single molecule magnets on polymers by lithographic control of demixing

We report a new patterning process which takes place as a result of demixing of a binary polymer/solute mixture. An efficient, sustainable approach for ordering nanosized rings of so-called single molecule magnets (SMMs) is thus provided. It exploits the self-organization process in which SMM patterned film evolves to a spatially correlated pattern of nanosized rings. At long time, the anisotropic patterning of the film drives the ring to coalesce, into parallel lines of nanometric width.     

Investigating the interactions of hyaluronan derivatives with biomolecules. The use of diffusional NMR techniques

[Chemical structure: see text] The interactions between a biomaterial and biomolecules present in body fluids often determine the fate of the biomaterial. This paper presents a study on hyaluronan (HA)-containing materials (in soluble or colloidal form) that focuses on their interactions with lipids and proteins and for the first time uses PFG NMR as an analytical technique for probing these events. The interactions of HA-based polymers with phospholipids (DPPC and DPPG liposomes) are shown to depend both on charge and hydrophobicity factors. Despite the difference in behavior between albumin (substantially non-adhesive) and fibrinogen (adhesive), the interactions of the polymers with proteins do not seem to be based on hydrophobic effects but on surface polar interactions.     

A fully coupled 3-D mixed finite element model of Biot consolidation

The numerical solution to the Biot equations of 3-D consolidation is still a challenging task because of the ill-conditioning of the resulting algebraic system and the instabilities that may affect the pore pressure solution. Recently new approaches have been advanced based on mixed formulations. In the present paper a fully coupled 3-D mixed finite element model is developed with the aim at alleviating the pore pressure numerical oscillations at the interface between materials with different permeabilities. A solution algorithm is implemented that takes advantage of the block structure of the discretized problem. The proposed model is verified against well-known analytical solutions and successfully experimented with in realistic applications of soil consolidation.     

Light propagation in nonuniform plasmonic subwavelength waveguide arrays

We study light propagation in nanoscale periodic structures composed of dielectric and metal in the visible range. We demonstrate that diffraction curves of nonuniform waveguide arrays can be tailored by varying the geometric and dielectric features of the waveguides. The results obtained from a proper formulation of coupled mode theory for nonuniform arrays are validated through numerical solution of Maxwell equations in frequency domain.     

Efficiency at maximum power of low-dissipation Carnot engines

We study the efficiency at maximum power, η*, of engines performing finite-time Carnot cycles between a hot and a cold reservoir at temperatures Th and Tc, respectively. For engines reaching Carnot efficiency ηC=1-Tc/Th in the reversible limit (long cycle time, zero dissipation), we find in the limit of low dissipation that η* is bounded from above by ηC/(2-ηC) and from below by ηC/2. These bounds are reached when the ratio of the dissipation during the cold and hot isothermal phases tend, respectively, to zero or infinity. For symmetric dissipation (ratio one) the Curzon-Ahlborn efficiency ηCA=1-√Tc/Th] is recovered.     

Multiplicity Results for Kirchhoff-Type Three-Point Boundary Value Problems

This article is concerned with the multiplicity results of the solutions for a Kirchhoff-type three-point boundary value problem. The method observed here is according to variational methods and critical point theory. In fact, through a consequence of the local minimum theorem due Bonanno and mountain pass theorem, we look into the existence results for our problem under algebraic conditions with the classical Ambrosetti-Rabinowitz (AR) condition on the nonlinear term. Furthermore, by combining two algebraic conditions on the nonlinear term, employing two consequences of the local minimum theorem due Bonanno we guarantee the existence of two solutions, and applying the mountain pass theorem given by Pucci and Serrin we establish the existence of third solution for the problem.