First-Principles Calculations on Structure,Elastic and Thermodynamic Properties of Al2X （X=Sc,Y） under Pressure

To understand deeply the structural,elastic and thermodynamic characteristics of Al 2 X (X= Sc,Y) compounds in C15 type (space number 227) Cu 2 Mg structure,we have performed ab-initio density functional theory within the local density approximation (LDA) and the generalized gradient approximation (GGA).The thermodynamic properties of the considered structures are obtained through the quasi-harmonic Debye model.We have presented the results on the basic physical parameters,such as the lattice constant,bulk modulus,pressure derivative of bulk modulus,second-order elastic constants,Zener anisotropy factor,Poisson s ratio,Young s modulus,and isotropic shear modulus.In order to gain further information,the pressure-and temperature-dependent behaviour of the volume,bulk modulus,thermal expansion coefficient,heat capacity,entropy,Debye temperature and Gru¨neisen parameter were also evaluated over a pressure range of 0-20 GPa for Al 2 Sc and 0-17 GPa for Al 2 Y compound and a wide temperature range of 0-2000 K for both compounds.The obtained results were compared with the other reported values.     

The first catalytic hydrolysis of ethylenediamine bisborane with hydrogel-supported metallic nanoparticles

Ethylene diamine bisborane (EDB) was synthesized in a single step as the hydrogen storage material. The synthesized compound was firstly used in the literature for the production of hydrogen gas by catalytic hydrolysis reaction. Cu, Co and Ni nanoparticles with average sizes of 75–150 nm formed in p(acrylicacid-co-vinylimidazole) hydrogel network structures were used as catalysts for the hydrolysis reaction. The effect of the parameters such as catalyst type, EDB concentration, catalyst concentration, temperature and solvent environment on the catalytic hydrolysis reaction of EDB was investigated. In the activity tests for the catalyst, it was determined that the catalyst had a loss of only 15% in activity even at the end of 5 cycles. The activation energies of hydrolysis reaction were calculated as 39.42 kJmol^–1, 44.77 kJmol^–1 and 47.48 kJmol^–1 for Cu, Co and Ni hydrogel composite catalyst, respectively.     

Degradation kinetics of β-carotene in carrot slices during convective drying

The β-carotene degradation was investigated in carrot (Daucus carota L. cv Nantes) slices during convective drying at three temperatures (45, 55, and 65°C) at an airflow rate of 0.2 m s^–1. Degradation kinetics of β-carotene in carrot slices during convective drying followed a first-order reaction. Drying temperature showed a significant effect on the degradation of β-carotene in carrot slices. The range of the reaction rate constants for β-carotene loses were 0.23 ± 0.08 –0.48 ± 0.04 h^–1. The activation energy of β-carotene degradation is found 33.33 ± 0.05 kJ mol^–1. Half-life time was calculated as 3.02 ± 0.04 h at 45°C, which dropped to 1.43 ± 0.03 h at 65°C.     

Glass Forming Ability and Magnetic Properties of Fe36Ni36B19.2Si4.8Nb4−x M x (M=Cu, Zr, Ti, Y, Pt) Bulk Glassy Alloys Fabricated by Suction Casting

In this study, the effects of Cu, Zr, Ti, Y, Pt substitution for Nb additions on the stability and magnetic properties of Fe-Ni-based bulk metallic glass (BMG) alloys fabricated by the suction casting method are investigated. The saturation magnetization (J _s) and coercivity (H _c) for as-cast Fe₃₆Ni₃₆B_19.2Si_4.8Nb_4?x M _x (M=Cu, Ti) BMG alloys were in the range of 0.51 T–0.55 T and 76–779 A/m, respectively. Differential scanning calorimetry curves show that the Fe₃₆Ni₃₆B_19.2Si_4.8Nb_4?x M _x (M=Cu, Ti) bulk metallic glasses have a supercooled liquid region for Cu at 44 K and for Ti at 39 K.     

An adaptable luminescence resonance energy transfer assay for measuring and screening protein-protein interactions and their inhibition

Protein-protein interactions (PPIs) are central to biological processes and represent an important class of therapeutic targets. Here we show that the interaction between FK506-binding protein 12 fused to green fluorescent protein (GFP-FKBP) and the rapamycin-binding domain of mTor fused to Escherichia coli dihydrofolate reductase (FRB-eDHFR) can be sensitively detected (signal-to-background ratio (S/B)>100) and accurately quantified within an impure cell lysate matrix using a luminescence resonance energy transfer (LRET) assay. Ascomycin-mediated inhibition of GFP-FKBP-rapamycin-FRB-eDHFR complex formation was also detected at high S/B ratio (>80) and Z'-factor (0.89). The method leverages the selective, stable binding of trimethoprim (TMP)-terbium complex conjugates to eDHFR, and time-resolved, background-free detection of the long-lifetime (～ms) terbium-to-GFP LRET signal that indicates target binding. TMP-eDHFR labeling can be adapted to develop high-throughput screening assays and complementary, quantitative counter-screens for a wide variety of PPI targets with a broad range of affinities that may not be amenable to purification.     

Topographic and biomechanical evaluation of cornea in patients with ichthyosis vulgaris

PurposeTo compare the topographic and biomechanical properties of corneas in eyes of patients with ichthyosis vulgaris (IV) and eyes of healthy individuals.MethodsThirty healthy individuals (control group) and 30 patients with IV (study group) were enrolled in this prospective study. Topographic measurements, including keratometry values, irregularity, and surface asymmetry index in the right eye of each participant were obtained using Scheimpflug camera with a Placido disc topographer (Sirius). Corneal hysteresis (CH), corneal resistance factor (CRF), corneal-compensated intraocular pressure (IOPcc) and Goldman-related intraocular pressure (IOPg) were measured using the Reichert Ocular Response Analyzer (ORA). Central corneal thickness (CCT) was also measured with ultrasonic pachymetry and the Sirius corneal topography system.ResultsTopographic parameters were not significantly different between both groups (p > 0.05). Although mean CH was not significantly different between the groups, the CRF was significantly lower in patients with IV (p = 0.249 and p = 0.005, respectively). The CCT was significantly lower in patients with IV compared to healthy controls (p < 0.001). The IOPg and IOPcc were significantly lower in the patients with ichthyosis than in healthy controls (p = 0.001 and p = 0.004, respectively).ConclusionsThe study demonstrated that while the eyes of patients with IV had corneal topographic findings and corneal hysteresis similar to those of healthy controls, some of corneal biomechanical properties such CRF and CCT and IOP values such as IOPg and IOPcc were significantly lower in patients with IV. These results should be taken into account when planning a corneal refractive surgery and glaucoma screening for patients with IV.     

Transient protein-protein interactions

Transient complexes are crucial for diverse biological processes such as biochemical pathways and signaling cascades in the cell. Here, we give an overview of the transient interactions; the importance of transient interactions as drug targets; and the structural characterization of transient protein-protein complexes based on the geometrical and physicochemical features of the transient complexes' interfaces. To better understand and eventually design transient protein-protein interactions (TPPIs), a molecular perspective of the protein-protein interfaces is necessary. Obtaining high-quality structures of protein-protein interactions could be one way of achieving this goal. After introducing the association kinetics of TPPIs, we elaborate on the experimental techniques detecting TPPIs in combination with the computational methods which classify transient and/or non-obligate complexes. In this review, currently available databases and servers that can be used to identify and predict TPPIs are also compiled.     

The effect of inappropriate dead time settings on the regulation of unevenness of material implemented by the automatic control: an application in the textile spinning industry

In this paper, we analyze the efficiency of regulation of unevenness material implemented by automatic control in case of inappropriate dead time settings. In this analysis, we consider various degrees of inaccurate dead time settings, different sizes, and occurring frequencies of the faults on the material. The results obtained indicate that in some cases, the regulation can still continue even in case of quite high degree of inaccurate dead time settings. However, the results obtained indicate also that the evenness of material after the regulation process can be worse than before regulation process in some cases. The work is carried out using simulation methodology and by considering the autoleveler equipment used as an automatic control system in the textile industry.     

A new metal chelate sorbent for glucose oxidase: Cu(II)- and Co(II)-chelated poly(N-vinylimidazole) gels

Poly(N-vinylimidazole) (PVIm) gels were prepared by irradiating a binary mixture of N-vinylimidazole (VIm)–water in a ⁶⁰Co-γ source having 4.5 kGy/h dose rate. In the glucose oxidase (GOx) adsorption studies, affinity gels with a swelling ratio of 1100% for PVIm and 40 and 55% for Cu(II)- and Co(II)-chelated PVIm gels, respectively, at pH 6.5 in phosphate buffer were used. FTIR spectra were taken for PVIm and Cu(II)- and Co(II)-chelated PVIm, and glucose oxidase adsorption on these gels, to characterize the nature of the interactions in each species. The results show that PVIm–glucose oxidase interaction is mainly electrostatic and metal ion–chelated PVIm gel–glucose oxidase interaction is of coordinate covalent nature. Cu(II) and Co(II) ions were chelated within the gels via amine groups on the imidazole ring of the gel. Different amounts of Cu(II) and Co(II) ions [maximum 3.64 mmol/g dry gel for Cu(II) and 1.72 mmol/g dry gel for Co(II)] were loaded on the gels by changing the initial concentration of Cu(II) and Co(II) ions at pH 7.0. GOx adsorption on these gels from aqueous solutions containing different amounts of GOx at different pH was investigated in batch reactors. GOx adsorption capacity was further increased when Cu(II) and Co(II) ions were attached [up to 0.53 g GOx/g dry Co(II)-chelated PVIm gels]. More than 90% of the adsorbed GOx was desorbed in 5 h in desorption medium containing 1.0M KSCN at pH 7.0 for plain gel and 0.05M EDTA at pH 4.9 for metal-chelated gel. Nonspecific glucose oxidase adsorption on/in the metal ion–chelated PVIm gel was investigated using 0.02M of phosphate buffer solution. The nonspecific GOx adsorption was determined to be about 18% for PVIm and 8% for the metal ion–chelated PVIm gels. The ionic strength effect was investigated both on PVIm and on the metal ion–chelated PVIm gels for the glucose oxidase adsorption. It was found that ionic strength was more effective on the PVIm gel because of the electrostatic interaction between protonated gel and the deprotonated glucose oxidase side chain. © 2001 John Wiley & Sons, Inc. J Appl Polym Sci 82: 446–453, 2001