Binding free energy calculations of galectin-3-ligand interactions

Galectins show remarkable binding specificity towards ß-galactosides.A recently developed method for calculating binding free energiesbetween a protein and its substrates has been used to evaluatethe binding specificity of galectin-3. Five disaccharides anda tetrasaccharide were used as the substrates. The calculatedbinding free energies agree quite well with the experimentaldata and the ranking of binding affinities is well reproduced.For all the six protein–ligand complexes it was observedthat electrostatic interactions oppose binding whereas the non-polarcontributions drive complex formation. The observed bindingspecificity of galectin-3 for galactosides rather than glucosidesis discussed in light of our results.     

Thermally stimulated discharge current studies in pure and fe-doped polystyrene films

Studies were made on the thermally stimulated discharge currents (TSDCs) in pure (undoped) and Fe-doped polystyrene films as a function of polarizing field, polarizing temperature and dopant concentration. While undoped films exhibited a single peak, doped films showed two peaks one at low temperatures and another at high temperatures. The low temperature peak, which exhibits a shift towards lower temperatures with increasing dopant concentration, is attributed to the relaxation of the main chain, while the high temperature peak, which shows a tendency to shift towards higher temperatures with dopant concentration, is due to space charge polarization. The TSDCs were higher for low dopant concentrations than their undoped counterparts, while for high concentrations of the dopant, the TSDCs decreased. Formation of charge transfer complexes at low dopant concentrations and molecular aggregates at higher dopant concentrations are suggested as the possible reasons for this behaviour.     

Realization of a quantum gate using gravitational search algorithm by perturbing three-dimensional harmonic oscillator with an electromagnetic field

The aim of this paper is to design a current source obtained as a representation of p information symbols \(\{I_k\}\) so that the electromagnetic (EM) field generated interacts with a quantum atomic system producing after a fixed duration T a unitary gate U(T) that is as close as possible to a given unitary gate \(U_g\). The design procedure involves calculating the EM field produced by \(\{I_k\}\) and hence the perturbing Hamiltonian produced by \(\{I_k\}\) finally resulting in the evolution operator produced by \(\{I_k\}\) up to cubic order based on the Dyson series expansion. The gate error energy is thus obtained as a cubic polynomial in \(\{I_k\}\) which is minimized using gravitational search algorithm. The signal to noise ratio (SNR) in the designed gate is higher as compared to that using quadratic Dyson series expansion. The SNR is calculated as the ratio of the Frobenius norm square of the desired gate to that of the desired gate error.     

Contrast enhancement by modified octagon histogram equalization

Histogram equalization is the common method used for contrast enhancement. The mean brightness of the image is adjusted to middle of the permitted range and hence is not suitable for consumer electronics products. A novel contrast enhancement method using modified octagon histogram equalization is developed to overcome the drawback of conventional technique for gray scale images. The proposed algorithm is applied for boat image, microstructure of steel and human head. The contrast enhanced out of the images mentioned is obtained, and the efficiency of the algorithm is evaluated. Simulation results shows that the proposed method can enhance the different types of images effectively. Besides, the proposed contrast enhancement method using modified octagon histogram equalization has comparable performance with black and white stretching and adaptive histogram equalization.     

Morphology,Mineralogy and Mixing of Individual Atmospheric Particles Over Kanpur (IGP): Relevance of Homogeneous Equivalent Sphere Approximation in Radiative Models

Estimation of the direct radiative forcing (DRF) by atmospheric particles is uncertain to a large extent owing to uncertainties in their morphology (shape and size), mixing states, and chemical composition. A region-specific database of the aforementioned physico-chemical properties (at individual particle level) is necessary to improve numerically-estimated optical and radiative properties. Till date, there is no detailed observation of the above mentioned properties over Kanpur in the Indo-Gangetic Plain (IGP). To fill this gap, an experiment was carried out at Kanpur (IITK; 26.52°N, 80.23°E, 142 m msl), India from April to July, 2011. Particle types broadly classified as (a) Cu-rich particles mixed with carbon and sulphur (b) dust and clays mixed with carbonaceous species (c) Fe-rich particles mixed with carbon and sulfur and (d) calcite (CaCO₃) particles aged with nitrate, were observed. The frequency distributions of aspect ratio (AR; indicator of extent of particle non-sphericity) of total 708 particles from April to June reveal that particles with aspect ratio range >1.2 to ≤1.4 were abundant throughout the experiment except during June when it was found to shift to high AR range, >1.4 to ≤1.6 (followed with another peak of AR i.e. >2 to ≤2.4) due to dust storm conditions enhancing the occurrence of more non-spherical particles over the sampling site. The spherical particles (and close to spherical shape; AR range, 1.0 to ≤1.2) were found to be <20% throughout the experiment with a minimum (11.5%) during June. Consideration of Homogeneous Equivalent Sphere Approximation (HESA) in the optical/radiative model over the study region is found to be irrelevant during the campaign.     

Study on crosslinked gelatin–montmorillonite nanoparticles for controlled drug delivery applications

Gelatin, because of its biodegradability and ecofriendly nature, has been the best choice for controlled release applications. Montmorillonite (MMT) clay shows a very important role in controlling drug delivery. Hence, an attempt was made in this work to prepare gelatin–MMT nanoparticles by desolvation method using acetone as precipitating agent, glutaraldehyde (GA) as crosslinking agent, and water as reaction media for controlled delivery of isoniazid, a drug for tuberculosis. Characterization of the MMT and isoniazid-loaded gelatin–MMT nanoparticles was carried out using Fourier transform infrared spectroscopy, X-ray diffraction study, scanning electron microscopy study, and transmission electron microscopy study. The effect of MMT on gelatin nanoparticles was evaluated in terms of water uptake studies, and subsequently to the release of isoniazid drug in buffer solution at pH 1.2 (gastric pH) and pH 7.4 (intestinal pH). Swelling experiment indicated that the gelatin nanoparticles were very sensitive to the pH environment. The release profile of drug was studied by a UV–Visible spectrophotometer. Cytotoxicity study revealed that MMT-containing nanoparticles showed less cytotoxicity than MMT-free nanoparticles.     

Effect of Polysaccharides on the Properties of the Mucoadhesive Poly(Vinyl Alcohol) Multicore–Shell Microparticles

This study discusses about the effect of polysaccharides (agar, gum tragacanth, and guar gum) on the properties of the core (organogel)–shell [poly(vinyl alcohol)] microparticles. The size, swelling, and mucoadhesive properties of the poly(vinyl alcohol) microparticles were altered in the presence of the polysaccharides. Thermal analysis confirmed the presence of organogels within the microparticles. Fourier transform infrared spectroscopy confirmed the presence of the polysaccharides within the microparticles. The microparticles were biocompatible in nature. Drug release indicated that an alteration in the shell composition can be used for altering drug release. Ciprofloxacin-loaded microparticles showed sufficient antimicrobial efficiency.     

Review on nano-and microfiller-based polyamide 6 hybrid composite: Effect on mechanical properties and morphology

Polyamide 6 (PA6)-based composites are of evolving interest due to its high strength, wear resistance, and barrier properties. The use of binary composites mostly with nanomaterial and glass fibers has been reviewed and presented in literature. However to obtain a balance of properties like stiffness, toughness, and strength along with cost reduction, ternary composites of PA6 have been designed. To achieve the balance, PA6 blend-based composites, with combination of microfiller/nanofiller or PA6 with combination micro-microfiller, PA6 with microfiller/nanofiller and fiber have been designed. The properties of PA6-based ternary hybrid composites depend on type of dispersed phase used, presence of compatibilizer, type of filler used (nanofiller or microfiller or fiber or hybrid) and combination of fillers used. However, a review in this direction is not available in literature. Here, in this study, an overall understanding of various fillers, dispersed phase, and their combinations can be understood along with the discussion on effect of these on tensile properties and morphology of hybrid composite. In this study, an attempt has been made to review the various fillers and dispersed phase and their combinations which have been used in designing the PA6 hybrid composite with good balance of stiffness, toughness, and strength.     

Analysis of Integrin αIIb Subunit Dynamics Reveals Long-Range Effects of Missense Mutations on Calf Domains

Integrin α_IIbβ₃, a glycoprotein complex expressed at the platelet surface, is involved in platelet aggregation and contributes to primary haemostasis. Several integrin α_IIbβ₃ polymorphisms prevent the aggregation that causes haemorrhagic syndromes, such as Glanzmann thrombasthenia (GT). Access to 3D structure allows understanding the structural effects of polymorphisms related to GT. In a previous analysis using Molecular Dynamics (MD) simulations of α_IIb Calf-1 domain structure, it was observed that GT associated with single amino acid variation affects distant loops, but not the mutated position. In this study, experiments are extended to Calf-1, Thigh, and Calf-2 domains. Two loops in Calf-2 are unstructured and therefore are modelled expertly using biophysical restraints. Surprisingly, MD revealed the presence of rigid zones in these loops. Detailed analysis with structural alphabet, the Proteins Blocks (PBs), allowed observing local changes in highly flexible regions. The variant P741R located at C-terminal of Calf-1 revealed that the Calf-2 presence did not affect the results obtained with isolated Calf-1 domain. Simulations for Calf-1 + Calf-2, and Thigh + Calf-1 variant systems are designed to comprehend the impact of five single amino acid variations in these domains. Distant conformational changes are observed, thus highlighting the potential role of allostery in the structural basis of GT.