4D-QSAR analysis of a series of antifungal p450 inhibitors and 3D-pharmacophore comparisons as a function of alignment

A training set of 55 antifungal p450 analogue inhibitors was used to construct receptor-independent four-dimensional quantitative structure-activity relationship (RI 4D-QSAR) models. Ten different alignments were used to build the models, and one alignment yields a significantly better model than the other alignments. Two different methodologies were used to measure the similarity of the best 4D-QSAR models of each alignment. One method compares the residual of fit between pairs of models using the cross-correlation coefficient of their residuals of fit as a similarity measure. The other method compares the spatial distributions of the IPE types (3D-pharmacophores) of pairs of 4D-QSAR models from different alignments. Optimum models from several different alignments have nearly the same correlation coefficients, r(2), and cross-validation correlation coefficients, xv-r(2), yet the 3D-pharmacophores of these models are very different from one another. The highest 3D-pharmacophore similarity correlation coefficient between any pair of 4D-QSAR models from the 10 alignments considered is only 0.216. However, the best 4D-QSAR models of each alignment do contain some proximate common pharmacorphore sites. A test set of 10 compounds was used to validate the predictivity of the best 4D-QSAR models of each alignment. The "best" model from the 10 alignments has the highest predictivity. The inferred active sites mapped out by the 4D-QSAR models suggest that hydrogen bond interactions are not prevalent when this class of P450 analogue inhibitors binds to the receptor active site. This feature of the 4D-QSAR models is in agreement with the crystal structure results that indicate no ligand-receptor hydrogen bonds are formed.     

A Review of Results on Axially Symmetric Navier-Stokes Equations,with Addendum by X. Pan and Q. Zhang

In this paper, we give a brief survey of recent results on axially symmetric Navier-Stokes equations (ASNS) in the following categories: regularity criterion, Liouville property for ancient solutions, decay and vanishing of stationary solutions. Some discussions also touch on the full 3 dimensional equations. Two results, closing of the scaling gap for ASNS and vanishing of homogeneous D solutions in 3 dimensional slabs will be described in more detail.In the addendum, two new results in the 3rd category will also be presented, which are generalizations of recently published results by the author and coauthors.     

Full-wave analysis of radiation effect of microstrip transmission lines

A full-wave analysis of radiation effects produced by discontinuities in microstrip and buried microstrip transmission lines is presented. Beginning with the dyadic Green's function for a dielectric slab, with an embedded source, an integral equation is formulated. This equation is then solved by the method of moments to obtain the current distributions along the transmission line, in particular, near the discontinuities. Employing these results, the near- and far-zone fields, as well as radiation patterns are computed. The results from our method showed good agreement with those of previous publications in complex reflection and transmission coefficients, and equivalent capacitance values. It is found that under resonance conditions the radiation efficiency of a simple structure can exceed 41%, which may cause a potential problem in electromagnetic compatibility. Our analytic result also shows that the maximum radiation occurs when the source is located at the height of from the bottom ground plane, which should be prevented.     

A unified analysis of exact methods of inverting the 2-D exponential radon transform, with implications for noise control in SPECT

Exact methods of inverting the two-dimensional (2-D) exponential Radon transform have been proposed by Bellini et al. (1979) and by Inouye et al. (1989), both of whom worked in the spatial-frequency domain to estimate the 2-D Fourier transform of the unattenuated sinogram; by Hawkins et al. (1988), who worked with circularly harmonic Bessel transforms; and by Tretiak and Metz (1980), who followed filtering of appropriately-modified projections by exponentially-weighted backprojection. With perfect sampling, all four of these methods are exact in the absence of projection-data noise, but empirical studies have shown that they propagate noise differently, and no underlying theoretical relationship among the methods has been evident. Here, an analysis of the 2-D Fourier transform of the modified sinogram reveals that all previously-proposed linear methods can be interpreted as special cases of a broad class of methods, and that each method in the class can be implemented, in principle, by any one of four distinct techniques. Moreover, the analysis suggests a new member of the class that Is predicted to have noise properties better than those of previously-proposed members.     

(Z)-1-[2-(Triarylstannyl)vinyl]-1-cycloheptanols: Synthesis, characterization, halodemetallation and crystal structures

The synthesis and characterization by ¹H, ¹³C, ¹¹⁹Sn NMR and ¹¹⁹Sn Mössbauer spectroscopy of (Z)-1-[2-(triphenylstannyl)vinyl]-1-cycloheptanol,

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(1), and (Z)-1-[2-tri-p-tolylstannyl)vinyl-1-cycloheptanol,

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(2), are described, together with their halodemetallation by I₂, Br₂ and ICIl to yield derivatives of the types

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(Ar = phenyl or p-tolyl, N = 1, 2; X = I, Br, Cl, respectively). The solid-state structures of four compounds have been determined by X-ray diffraction analysis. In the crystals of

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(1) and

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(2) the Sn atom has a tetrahedral geometry distorted towards trigonal bipyramid as a consequence of a close intramolecular contact with the hydroxyl O(1) atom of 2.742(3) Å and 2.768(3) Å, respectively. A trigonal bipyramidal geometry is found in

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(12) and

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(4), in which significant Sn---O(1) interactions are noted [2.437(8) Å and 2.407(8) Å, respectively].     

Ultra-Wideband Electrostrictive Mechanical Antenna

Mechanical antennas based on piezoelectric materials can effectively reduce the size of long wave antennas down to 1/1000 of the wavelength (from km scale to mm level). However, the narrow bandwidth and weak field intensity seriously restrict its practical applications in transmission distance and channel capacity. Here, a mechanical antenna-based electrostrictive effect of relaxor ferroelectric ceramic (PMN-PT) is proposed to improve radiation capacity and achieve ultra-wideband characteristics (10 kHz–1 MHz). Due to the ultra-high dielectric constant at working temperature and the relationship between the strain and applied field intensity, the proposed antenna gets rid of the dependence on the poled materials and exhibits excellent communication properties beyond traditional mechanical antennas, which are experimentally demonstrated by a practical wireless communication system. Only using a single proposed mechanical antenna with 8 mm diameter and 3 mm thickness, the effective communication with a transmission distance of 200 m can be realized. This design offers a promising way of constructing mechanical antennas for long-wave communication.     

2D MoN1.2-rGO Stacked Heterostructures Enabled Water State Modification for Highly Efficient Interfacial Solar Evaporation

Improving interfacial solar evaporation performance is crucial for the practical application of this technology in solar-driven seawater desalination. Lowering evaporation enthalpy is one of the most promising and effective strategies to significantly improve solar evaporation rate. In this study, a new pathway to lower vaporization enthalpy by introducing heterogeneous interactions between hydrophilic hybrid materials and water molecules is developed. 2D MoN_1.2 nanosheets are synthesized and integrated with rGO nanosheets to form stacked MoN_1.2-rGO heterostructures with massive junction interfaces for interfacial solar evaporation. Molecular dynamics simulation confirms that atomic thick 2D MoN_1.2 and rGO in the MoN_1.2-rGO heterostructures simultaneously interact with water molecules, while the interactions are remarkably different. These heterogeneous interactions cause an imbalanced water state, which easily breaks the hydrogen bonds between water molecules, leading to dramatically lowered vaporization enthalpy and improved solar evaporation rate (2.6 kg m⁻² h⁻¹). This study provides a promising strategy for designing 2D-2D heterostructures to regulate evaporation enthalpy to improve solar evaporate rate for clean water production.     

Vacancy Manipulation Induced Optimal Carrier Concentration,Band Convergence and Low Lattice Thermal Conductivity in Nano-Crystalline SnTe Yielding Superior Thermoelectric Performance

Synergetic optimization of electrical and thermal transport properties is achieved for SnTe-based nano-crystalline materials. Gd doping is able to suppress the Sn vacancy, which is confirmed by positron annihilation measurements and corresponding theoretical calculations. Hence, the optimal hole carrier concentration is obtained, leading to the improvement of electrical transport performance and simultaneous decrease of electronic thermal conductivity. In addition, the incremental density of states effective mass m* in SnTe is realized by the promotion of the band convergence via Gd doping, which is further confirmed by the band structure calculation. Hence, the enhancement of the Seebeck coefficient is also achieved, leading to a high power factor of 2922 µW m⁻¹ K⁻² for Sn_0.96Gd_0.04Te at 900 K. Meanwhile, substantial suppression of the lattice thermal conductivity is observed in Gd-doped SnTe, which is originated from enhanced phonon scattering by multiple processes including mass and strain fluctuations due to the Gd doping, scattering of grain boundaries, nano-pores, and secondary phases induced by Gd doping. With the decreased phonon mean free path and reduced average phonon group velocity, a rather low lattice thermal conductivity is achieved. As a result, the synergetic optimization of the electric and thermal transport properties contributes to a rather high ZT value of ≈1.5 at 900 K, leading to the superior thermoelectric performance of SnTe-based nanoscale polycrystalline materials.