Fixed points of non-Newtonian contraction mappings on non-Newtonian metric spaces

The study of non-Newtonian calculi was started in 1972 by Grossman and Katz. These calculi provide an alternative to the classical calculus and they include the geometric, anageometric and bigeometric calculi, etc. Recently, Çakmak and Ba?ar (2002) have studied the concept of non-Newtonian metric. Also they have given the triangle and Minkowski’s inequalities in the sense of non-Newtonian calculus. In this paper, we introduce a fixed point theory by defining some topological structures of the relevant non-Newtonian metric space.     

Assessing protein–ligand binding modes with computational tools: the case of PDE4B

In a first step in the discovery of novel potent inhibitor structures for the PDE4B family with limited side effects, we present a protocol to rank newly designed molecules through the estimation of their IC\(_{50}\) values. Our protocol is based on reproducing the linear relationship between the logarithm of experimental IC\(_{50}\) values [\(\log\)(IC\(_{50}\))] and their calculated binding free energies (\(\Delta G_\mathrm{binding}\)). From 13 known PDE4B inhibitors, we show here that (1) binding free energies obtained after a docking process by AutoDock are not accurate enough to reproduce this linear relationship; (2) MM-GB/SA post-processing of molecular dynamics (MD) trajectories of the top ranked AutoDock pose improves the linear relationship; (3) by taking into account all representative structures obtained by AutoDock and by averaging MM-GB/SA computations on a series of 40 independent MD trajectories, a linear relationship between \(\log\)(IC\(_{50}\)) and the lowest \(\Delta G_\mathrm{binding}\) is achieved with \(R^2=0.944\).     

Structural and functional changes in ultrasonicated bovine serum albumin solutions

Effects of high-intensity ultrasonication on functional and structural properties of aqueous bovine serum albumin (BSA) solutions were investigated. The functional properties of BSA were altered by ultrasonication. Surface activity of BSA increased. Minimal changes were observed in the global structure of BSA but surface charge increased particularly at basic pH values (e.g. pH>9). While dynamic light scattering measurements indicated that the particle size increased up to 3.4 times after 90 min of sonication, no significant increase in the oligomeric state of BSA using blue native PAGE was observed. The amount of free sulfhydryl groups in BSA after 90 min of sonication decreased. The increased particle size and decreased number of free sylfhydryl groups may be attributed to formation of protein aggregates. Surface hydrophobicity increased and circular dichroism spectroscopy and FTIR analysis indicated changes in the secondary structure of BSA. We hypothesize that mechanical, thermal and chemical effects of ultrasonication resulted in structural changes in BSA that altered the functional properties of the macromolecule which may be attributed to the formation of an ultrasonically induced state that differs from a thermally, mechanically or solvent induced state.     

The origin of negative capacitance in Au/n-GaAs Schottky barrier diodes (SBDs) prepared by photolithography technique in the wide frequency range

Capacitance–voltage (C–V) and conductance–voltage (G/ω–V) measurements of the Au/n-GaAs Schottky barrier diodes (SBDs) in the wide frequency range of 10 kHz–10 MHz at room temperature were carried out in order to evaluate the reason of negative capacitance (NC). Experimental results show that C and G/ω are strong functions of frequency and bias voltage especially in the accumulation region. NC behavior was observed in the C–V plot for each frequency and the magnitude of absolute value of C increases with decreasing frequency in the forward bias region. Contrary to C, G/ω increases with decreasing frequency positively in this region. NC behavior may be explained by considering the loss of interface charges at occupied states below Fermi level due to impact ionization processes. Such behavior of the C and G/ω values can also be attributed to the increase in the polarization especially at low frequencies and the introduction of more carriers in the structure. The values of R_s decrease exponentially with increasing frequency according to literature. In addition, the values of C and G/ω at 1 MHz were corrected to obtain the real diode capacitance by taking the effect of R_s into account.     

Optical response of Lorentzian nanospheres in the quasistatic limit

Significance of the Lorentzian dispersion relationship in controlling the optical response of the nanospheres surrounded by a homogeneous non-absorbing dielectric medium is examined. Nanospheres with size much smaller than the wavelength of the incident light are considered as prototype systems that can cover the generic optical response of Lorentzian nanoparticles. Absorption cross-section of the Lorentzian nanospheres is treated in the quasistatic approximation of classical electrodynamics and the resulting optical resonance is evaluated in terms of its dependencies on the parameters of the system. It has been illustrated that the underlying dispersion governs both the amount and the direction of the shift experienced by the optical resonance of nanospheres. Contrary to Drude nanospheres (well-known red shifters), Lorentzian nanospheres are shown to be blue shifters of the optical resonance. The amount of blue shift is dominated by the increase in the oscillator strength of the nanosphere material. Embedding media with higher dielectric constant and/or materials with larger high frequency dielectric constant lead to a suppression of the amount of blue shift induced by the oscillator strength. Further quantification of the blue shift characteristics against the red shift characteristics of Drude nanospheres is provided. The results can be instrumental for manipulating the optical response of plexcitonic nanophotonic devices.     

Photophysical properties of PPP and PPV derivatives bearing polystyrene or polycaprolactone as side groups

This contribution reports on detailed photophysical investigations of poly(p-phenylene) PPP and poly(p-phenylene-vinylene) (PPV) derivatives laterally decorated with polystyrene (PPV-PSt) or poly(ε-caprolactone) (PPP-PCL, PPP-altPCL, PPV-PCL and PPV-PCL-Br). The polymers emit blue and exhibit very high relative and absolute photoluminescence quantum yield, Φ_f, in dilute solution, thin film (spin-coated and inkjet-printed) and bulk state. This is ascribed to the presence of the lateral macromolecules, which suppress the strong π-π interactions and consequently excimers formation. Lower Φ_f value was obtained for the bromine containing polymer and its corresponding model compound dibromodistyrylbenzene Br₂-DSB, which was ascribed to heavy atom effect enabling intersystem crossing from S₁ to T₁. However, studies at 77 K did not reveal phosphorescence, in contrast an enhancement of the fluorescence intensity with respect to room temperature measurement was observed.     

Pyridine-2,5-dicarboxylic acid complexes of nickel(II) with 2,2′-bipyridine and 1,10-phenanthroline coligands; syntheses,crystal structures,spectroscopic and thermal studies

Two pyridine-2,5-dicarboxylic acid (pydcH₂) complexes of nickel(II) with 2,2′-bipyridine and 1,10-phenanthroline were synthesized and characterized by elemental, spectroscopic, thermal analysis, magnetic measurements and single crystal X-ray diffraction techniques. Both [Ni(pydc)(bipy)₂]·7H₂O and [Ni(pydc)(phen)₂]·6.5H₂O crystallize in the monoclinic system and P2₁/c space group. The Ni(II) ions are coordinated by two bidentate bipy or phen ligands and one pydc dianion in a distorted octahedral geometry. The pydc ligand is coordinated through the pyridine nitrogen atom and oxygen atom of carboxyl group as a bidentate ligand. Both carboxylate groups of pydc are deprotonated but only the 2-carboxylate is coordinated to the metal. Thermal decompositions of the complexes have been studied over the range 30–600 °C on heating in a static air atmosphere.     

Rapid and Selective Determination of Vanillin in the Presence of Caffeine,its Electrochemical Behavior on an Au Electrode Electropolymerized with 3‐Amino‐1,2,4‐triazole‐5‐thiol

Electrochemical oxidation of vanillin (VAN) in the presence of caffeine (CAF) was studied on a gold (Au) electrode modified with 3‐amino‐1,2,4‐triazole‐5‐thiol (ATT) film by using differential pulse voltammetry (DPV) and cyclic voltammetry (CV) method. The formation of the ATT film on the Au electrode surface was characterized by the CV, fourier transform infrared spectroscopy (FTIR) and impedance spectroscopy (EIS) methods. A single irreversible oxidation peak of the VAN was obtained by using the CV method. The determination of VAN in the presence of CAF was carried out at pH 4 in Britton Robinson buffer (BR) by the DPV method. Under the optimal conditions, the oxidation peak current was proportional to the concentration of VAN in the range of 1.1 μM to 76.4 μM in the presence of CAF with the correlation coefficient of 0.997 and the detection limit of 0.19 μM (S/N=3). The selective determination of VAN in a commercial coffee sample was carried out with satisfactory results on the ATT‐Au modified electrode.     

Energy absorption buildup factors of some potential bioactive compounds in the energy region 0.015–15 MeV

Kinetic energy released per unit mass relative to air and energy absorption buildup factors has been calculated for some potential bioactive compounds in the energy region of 0.015–15?MeV. The bioactive compounds of 1-aryl-3-dibenzylamino-propane-1-on hydrochloride type Mannich bases were used in this work. Aryl part was changed as C₆H₅ (1), 4-CH₃C₆H₄ (2), C₄H₃S-2-yl (3), 4-FC₆H₄ (4), 4-BrC₆H₄ (5), 4-ClC₆H₄ (6), and 4-NO₂C₆H₄ (7). The energy absorption buildup factors have been calculated for penetration depth of 40 mean free paths. It is observed that kinetic energy released per unit mass relative to air depends on the photon energy and chemical content of compounds. The compounds with least mean atomic number possess the maximum value of energy absorption buildup factors. Also, the energy absorption buildup factors are found the highest in intermediate energy, whereas the lowest in low as well as high energies.     

Quantile regression metamodeling: Toward improved responsiveness in the high-tech electronics manufacturing industry

Both technology and market demands within the high-tech electronics manufacturing industry change rapidly. Accurate and efficient estimation of cycle-time (CT) distribution remains a critical driver of on-time delivery and associated customer satisfaction metrics in these complex manufacturing systems. Simulation models are often used to emulate these systems in order to estimate parameters of the CT distribution. However, execution time of such simulation models can be excessively long limiting the number of simulation runs that can be executed for quantifying the impact of potential future operational changes. One solution is the use of simulation metamodeling which is to build a closed-form mathematical expression to approximate the input–output relationship implied by the simulation model based on simulation experiments run at selected design points in advance. Metamodels can be easily evaluated in a spreadsheet environment “on demand” to answer what-if questions without needing to run lengthy simulations. The majority of previous simulation metamodeling approaches have focused on estimating mean CT as a function of a single input variable (i.e., throughput). In this paper, we demonstrate the feasibility of a quantile regression based metamodeling approach. This method allows estimation of CT quantiles as a function of multiple input variables (e.g., throughput, product mix, and various distributional parameters of time-between-failures, repair time, setup time, loading and unloading times). Empirical results are provided to demonstrate the efficacy of the approach in a realistic simulation model representative of a semiconductor manufacturing system.