Structure and stability of chiral beta-tapes: a computational coarse-grained approach

We present two coarse-grained models of different levels of detail for the description of beta-sheet tapes obtained from equilibrium self-assembly of short rationally designed oligopeptides in solution. Here we only consider the case of the homopolymer oligopeptides with the identical sidegroups attached, in which the tapes have a helicoid surface with two equivalent sides. The influence of the chirality parameter on the geometrical characteristics, namely the diameter, inter-strand distance and pitch, of the tapes have been investigated. The two models are found to produceequivalent results suggesting a considerable degree of universality in conformations of the tapes.Comment: 24 pages, 5 PS figures. Accepted to J. Chem. Phy

Positron Lifetime Spectroscopy of Silicon Nanocontainers for Cancer Theranostic Applications

Biocompatibility and biodegradability of porous silicon (por-Si) nanoparticles (NPs), as well as the fact that they can selectively accumulate in tumor tissues, allow using them as containers for delivery of diagnostic markers or drugs for therapy of cancer tumors. Advantages of por-Si NPs as carriers of drugs are also favorable due to the high surface area and large pore volume. To apply por-Si NPs as nanocontainers it is necessary to have the comprehensive information about their porosity. In our work we use the positron annihilation lifetime (PAL) spectroscopy for porosity investigation. Samples of por-Si were prepared by electrochemical etching of heavily boron doped crystalline Si wafers in a hydrofluoric acid solution. The prepared por-Si films were dried and mechanically milled to obtain powder of NPs, which was pressed into tablets for PAL investigation. Ortho-positronium components of the measured positron lifetime spectra allowed us to evaluate the pore size distribution in por-Si NPs as continuous bimodal one with two peaks near 1 nm and 3 nm. Keywords: positron annihilation lifetime spectroscopy, positronium, porous silicon nanoparticles, nanocontainers, porosimetry, theranostics

Conformational transitions of heteropolymers in dilute solutions

In this paper we extend the Gaussian self-consistent method to permit study of the equilibrium and kinetics of conformational transitions for heteropolymers with any given primary sequence. The kinetic equations earlier derived by us are transformed to a form containing only the mean squared distances between pairs of monomers. These equations are further expressed in terms of instantaneous gradients of the variational free energy. The method allowed us to study exhaustively the stability and conformational structure of some periodic and random aperiodic sequences. A typical phase diagram of a fairly long amphiphilic heteropolymer chain is found to contain phases of the extended coil, the homogeneous globule, the micro-phase separated globule, and a large number of frustrated states, which result in conformational phases of the random coil and the frozen globule. We have also found that for a certain class of sequences the frustrated phases are suppressed. The kinetics of folding from the extended coil to the globule proceeds through non-equilibrium states possessing locally compacted, but partially misfolded and frustrated, structure. This results in a rather complicated multistep kinetic process typical of glassy systems.Comment: 15 pages, RevTeX, 20 ps figures, accepted for publication in Phys. Rev.

Hydration of a B-DNA Fragment in the Method of Atom-atom Correlation Functions with the Reference Interaction Site Model Approximation

We propose an efficient numerical algorithm for solving integral equations of the theory of liquids in the Reference Interaction Site Model (RISM) approximation for infinitely dilute solution of macromolecules with a large number of atoms. The algorithm is based on applying the nonstationary iterative methods for solving systems of linear algebraic equations. We calculate the solvent-solute atom-atom correlation functions for a fragment of the B-DNA duplex d(GGGGG).d(CCCCC) in infinitely dilute aqueous solution. The obtained results are compared with available experimental data and results from computer simulations.Comment: 9 pages, RevTeX, 9 pages of ps figures, accepted for publications in JC

Anti-corrosion ceramic coatings on the surface of Nd-Fe-B repelling magnets

The results of vacuum-arc deposition of thin ZrO₂coatings to protect the surface of Nd-Fe-B permanent magnets used as repelling devices in orthodontics are presented. The structure, phase composition and mechanical properties of zirconium dioxide films have been investigated by means of SEM, XRD, EDX, XRF and nanoindentation method. It was revealed the formation of polycrystalline ZrO₂ films of monoclinic modification with average grain size 25 nm. The influence of the ZrO₂ coating in terms of its barrier properties for corrosion in quasi-physiological 0.9 NaCl solution has been studied. Electrochemical measurements indicated good barrier properties of the coating on specimens in the physiological solution environment

Biocompatibility of Bare Nanoparticles Based on Silicon and Gold for Nervous Cells

This work aimed to investigate the biocompatibility of bare (ligand-free) lasersynthesized nanoparticles (NPs) based on silicon (Si) and gold (Au) with primary hippocampal cultures. 1%, 5% and 7% of culture medium were replaced by 0.1 mg/mL NP solution on day 14 of culture development in vitro. Our studies revealed that the NPs caused a dose-dependent cytotoxic effect, which was manifested by an increase the number of dead cells and a decrease of the spontaneous functional calcium activity of neural networks. Au NPs revealed less pronounced cytotoxic effect than Si ones and it can be explained by larger size and better solubility of Si NPs. Keywords: bare nanoparticles, primary hippocampal cultures, neurotoxicit

In-vivo Studies of Ultrasound-activated Drug-loaded Porous Silicon Nanoparticles for Cancer Therapy Application

It is investigated the therapeutic efficacy of combined action of ultrasound and porous silicon nanoparticles loaded with anticancer drug doxorubicin by using an experimental cancer model of lung Lewis carcinoma in vivo. Time dependences of growth of the primary tumor with introduced nanoparticles and without them, as well as the life span of mice after exposure to therapeutic ultrasound with intensity of 1W/cm2 and frequency of 1 MHz were studied. The obtained results show the effectiveness of inhibiting the growth of primary tumor site, as well as slowing the process of metastasis, in the case of combined action of ultrasound and drug-loaded porous silicon nanoparticles that indicates the prospect of latter as sonosensitizers and nanocontainers for the delivery and controlled release of drugs in sonodynamic therapy of malignant tumors. Keywords: silicon nanoparticles, nanocontainers, medical ultrasound, sonodynamic therapy, sonosensitizer

High performance liquid chromatography method for determination of carnosine and taurine and composition them with Fe₃O₄ nanoparticles

The aim of the study was to develop a methodology that allows the determination of amino acids by HPLC in their joint presence in eye drops. In the result a method has been developed for the simultaneous quantitative determination of the components of eye drops (carnosine and taurine) by HPLC with preliminary preparation of dinitrophenyl (DNP) derivative

Wavelet treatment of the intra-chain correlation functions of homopolymers in dilute solutions

Discrete wavelets are applied to parametrization of the intra-chain two-point correlation functions of homopolymers in dilute solutions obtained from Monte Carlo simulation. Several orthogonal and biorthogonal basis sets have been investigated for use in the truncated wavelet approximation. Quality of the approximation has been assessed by calculation of the scaling exponents obtained from des Cloizeaux ansatz for the correlation functions of homopolymers with different connectivities in a good solvent. The resulting exponents are in a better agreement with those from the recent renormalisation group calculations as compared to the data without the wavelet denoising. We also discuss how the wavelet treatment improves the quality of data for correlation functions from simulations of homopolymers at varied solvent conditions and of heteropolymers.Comment: RevTeX, 19 pages, 7 PS figures. Accepted for publication in PR

Algorithm for promptly maintaining the temperature regime of power amplification units of the radar transmitting complex based on a thermal model

The development trends of modern electronic equipment included in radar stations consist of a constant increase in the output radiated power. This leads to a significant increase in heat generation of power amplification units as the most heat-loaded ones. To reduce failures of these units associated with overheating, this work proposes an original algorithm for quickly maintaining the temperature regime. The algorithm is based on a thermal model, which allows, unlike the known ones, to calculate the temperature distribution in the block in real time, taking into account telemetry from temperature sensors installed inside the block. The novelty of the proposed algorithm lies in the real-time control of the cooling system based on the block temperature forecast obtained using a thermal model. The thermal model is based on the mathematical formalization of thermal processes using the anisotropic body method, which allows minimizing the computational costs of calculations by representing the power amplification unit as a quasi-homogeneous body. Simulation of the temperature distribution process in the power amplification unit was performed in the COMSOL. To evaluate the efficiency of the algorithm and the ability to operate in real time at the operational stage of the radar station, a computational experiment was performed using model data. The simulation results confirmed the possibility of calculating the temperature distribution in the block in real time. Unlike existing algorithms for maintaining the temperature regime of a block, based on the readings of temperature sensors that determine the temperature at the current moment in time, the developed algorithm implements a temperature forecast. This allows you to take measures to cool the unit before the onset of critical emergency situations