Regulation of catalytic behaviour of hydrolases through interactions with functionalized carbon-based nanomaterials

The interaction of enzymes with carbon-based nanomaterials (CBNs) is crucial for the function of biomolecules and therefore for the design and development of effective nanobiocatalytic systems. In this study, the effect of functionalized CBNs, such as graphene oxide (GO) and multi-wall carbon nanotubes (CNTs), on the catalytic behaviour of various hydrolases of biotechnological interest was monitored and the interactions between CBNs and proteins were investigated. The enzyme–nanomaterial interactions significantly affect the catalytic behaviour of enzymes, resulting in an increase up to 60 % of the catalytic efficiency of lipases and a decrease up to 30 % of the esterase. Moreover, the use of CNTs and GO derivatives, especially those that are amine-functionalized, led to increased thermal stability of most the hydrolases tested. Fluorescence and circular dichroism studies indicated that the altered catalytic behaviour of enzymes in the presence of CBNs arises from specific enzyme–nanomaterial interactions, which can lead to significant conformational changes. In the case of lipases, the conformational changes led to a more active and rigid structure, while in the case of esterases this led to destabilization and unfolding. Kinetic and spectroscopic studies indicated that the extent of the interactions between CBNs and hydrolases can be mainly controlled by the functionalization of nanomaterials than by their geometry.     

CDPM2: A damage-plasticity approach to modelling the failure of concrete

A constitutive model based on the combination of damage mechanics and plasticity is developed to analyse the failure of concrete structures. The aim is to obtain a model, which describes the important characteristics of the failure process of concrete subjected to multiaxial loading. This is achieved by combining an effective stress based plasticity model with a damage model based on plastic and elastic strain measures. The model response in tension, uni-, bi- and triaxial compression is compared to experimental results. The model describes well the increase in strength and displacement capacity for increasing confinement levels. Furthermore, the model is applied to the structural analyses of tensile and compressive failure.     

A New Quantum Chemical Approach to the Magnetic Properties of Oligonuclear Transition‐Metal Complexes: Application to a Model for the Tetranuclear Manganese Cluster of Photosystem II

Broken‐symmetry DFT calculations on transition‐metal clusters with more than two centers allow the hyperfine coupling constants to be extracted. Application of the proposed theoretical scheme to a tetranuclear manganese complex that models the S₂ state of the oxygen‐evolving complex of photosystem II yields hyperfine parameters that can be directly compared with experimental data. The picture shows the metal–oxo core of the model and the following parameters; exchange coupling constant J_ij, the expectation value of the site‐spin operator , and the isotropic hyperfine coupling parameters.

     

On the computation of the rank of block bidiagonal Toeplitz matrices

In the present paper we study the computation of the rank of a block bidiagonal Toeplitz (BBT) sequence of matrices. We propose matrix-based, numerical and symbolical, updating and direct methods, computing the rank of BBT matrices and comparing them with classical procedures. The methods deploy the special form of the BBT sequence, significantly reducing the required flops and leading to fast and efficient algorithms. The numerical implementation of the algorithms computes the numerical rank in contrast with the symbolical implementation, which guarantees the computation of the exact rank of the matrix. The combination of numerical and symbolical operations suggests a new approach in software mathematical computations denoted as hybrid computations.     

Spatiotemporal airy light bullets in the linear and nonlinear regimes

We demonstrate the realization of intense Airy-Airy-Airy (Airy(3)) light bullets by combining a spatial Airy beam with an Airy pulse in time. The Airy(3) light bullets belong to a family of linear spatiotemporal wave packets that do not require any specific tuning of the material optical properties for their formation and withstand both diffraction and dispersion during their propagation. We show that the Airy(3) light bullets are robust up to the high intensity regime, since they are capable of healing the nonlinearly induced distortions of their spatiotemporal profile.     

Emerging nanocomposite biomaterials as biomedical adsorbents: an overview

Abstract

Biomedicine and pharmacy identify highly important scientific fields within the present time. However, increased advancements in these sciences have influenced the identification of increased levels in environmental degradation through pollution. Pharmaceutical production has influenced increased scientific and public concern regarding the increasing rate of pollution attributed to high levels of toxicological properties within the products. Pharmaceutical compounds are not fully removed through the integration of wastewater treatment plants (WWTP). This renders pharmaceutical compounds, municipal effluents together with hospitals as the major culprits in the development of the majority of the sources that enhance environmental degradation. A wide range of the compounds have been the identified within WWTP effluents, surface water together with ground and drinking water on a global scale. All above has influenced the research development in technological field developing new ways for efficient removal of pharmaceuticals from wastewater produced from the pharmaceuticals or biomedical industries. This situation may be altered through the utilization of adsorbents. Therefore more studies have been published investigating the use of nanocomposite biomaterials for removing the pharmaceutical compounds existing in biomedical effluents.     

Hyperchaotic memristive system with hidden attractors and its adaptive control scheme

In this research work a novel 4-D memristive system is presented. The proposed system belongs to the category of dynamical systems with hidden attractors as it displays a line of equilibrium points. Also, it has an hyperchaotic dynamical behavior in a particular range of its parameters space. System’s behavior is investigated through numerical simulations, by using well-known tools of nonlinear theory, such as phase portrait, bifurcation diagram, Lyapunov exponents and Poincaré map. Next, the case of chaos control of the system with unknown parameters using adaptive control method is investigated. Finally, an electronic circuit realization of the novel hyperchaotic system using Spice is presented in detail to confirm the feasibility of the theoretical model.     

The effect of boundary conditions on guided wave propagation in two-dimensional models of healing bone

Guided wave propagation has recently drawn significant interest in the ultrasonic characterization of bone. In this work, we present a two-dimensional computational study of ultrasound propagation in healing bones aiming at monitoring the fracture healing process. In particular, we address the effect of fluid loading boundary conditions on the characteristics of guided wave propagation, using both time and time-frequency (t-f) signal analysis techniques, for three study cases. In the first case, the bone was assumed immersed in blood which occupied the semi-infinite spaces of the upper and lower surfaces of the plate. In the second case, the bone model was assumed to have the upper surface loaded by a 2mm thick layer of blood and the lower surface loaded by a semi-infinite fluid with properties close to those of bone marrow. The third case, involves a three-layer model in which the upper surface of the plate was again loaded by a layer of blood, whereas the lower surface was loaded by a 2mm layer of a fluid which simulated bone marrow. The callus tissue was modeled as an inhomogeneous material and fracture healing was simulated as a three-stage process. The results clearly indicate that the application of realistic boundary conditions has a significant effect on the dispersion of guided waves when compared to simplified models in which the bone's surfaces are assumed free.