We report, for the first time, a detailed crystallographic study of the supramolecular arrangement for a set of zinc(II) Schiff base complexes containing the ligand 2,6-bis((E)-((2-(dimethylamino)ethyl)imino)methyl)-4-R-phenol], where R=methyl/tert-butyl/chloro. The supramolecular study acts as a pre-screening tool for selecting the compartmental ligand R of the Schiff base for effective binding with a targeted protein, bovine serum albumin (BSA). The most stable hexagonal arrangement of the complex [Zn − Me] (R=Me) stabilises the ligand with the highest FMO energy gap (ΔE=4.22 eV) and lowest number of conformations during binding with BSA. In contrast, formation of unstable 3D columnar vertebra for [Zn − Cl] (R=Cl) tend to activate the system with lowest FMO gap (3.75 eV) with highest spontaneity factor in molecular docking. Molecular docking analyses reported in terms of 2D LigPlot+ identified site A, a cleft of domains IB, IIIA and IIIB, as the most probable protein binding site of BSA. Arg144, Glu424, Ser428, Ile455 and Lys114 form the most probable interactions irrespective of the type of compartmental ligands R of the Schiff base whereas Arg185, Glu519, His145, Ile522 act as the differentiating residues with ΔG=−7.3 kcal mol−1. 相似文献
Given a graph sequence denote by T3(Gn) the number of monochromatic triangles in a uniformly random coloring of the vertices of Gn with colors. In this paper we prove a central limit theorem (CLT) for T3(Gn) with explicit error rates, using a quantitative version of the martingale CLT. We then relate this error term to the well-known fourth-moment phenomenon, which, interestingly, holds only when the number of colors satisfies . We also show that the convergence of the fourth moment is necessary to obtain a Gaussian limit for any , which, together with the above result, implies that the fourth-moment condition characterizes the limiting normal distribution of T3(Gn), whenever . Finally, to illustrate the promise of our approach, we include an alternative proof of the CLT for the number of monochromatic edges, which provides quantitative rates for the results obtained in [7]. 相似文献
Quantum correlations provide dramatic advantage over the corresponding classical resources in several communication tasks. However, a broad class of probabilistic theories exists that attributes greater success than quantum theory in many of these tasks by allowing supra-quantum correlations in “space-like” and/or “time-like” paradigms. In this letter, a communication task involving three spatially separated parties is proposed where one party (verifier) aims to verify whether the bit strings possessed by the other two parties (terminals) are equal or not. This task is called authentication with limited communication, the restrictions on communication being: i) the terminals cannot communicate with each other, but (ii) each of them can communicate with the verifier through single use of channels with limited capacity. Manifestly, classical resources are not sufficient for perfect success of this task. Moreover, it is also not possible to perform this task with certainty in several nonclassical theories although they might possess stronger “space-like” and/or “time-like” correlations. Surprisingly, quantum resources can achieve the perfect winning strategy. The proposed task thus stands apart from all previously known communication tasks as it exhibits quantum advantage over other nonclassical strategies. 相似文献
CO2 and steam/CO2 electroreduction to CO and methane in solid oxide electrolytic cells (SOEC) has gained major attention in the past few years. This work evaluates, for the very first time, the performance of two different ZnO–Ag cathodes: one where ZnO nanopowder was mixed with Ag powder for preparing the cathode ink (ZnOmix–Ag cathode) and the other one where Ag cathode was infiltrated with a zinc nitrate solution (ZnOinf –Ag cathode). ZnOmix–Ag cathode had a better distribution of ZnO particles throughout the cathode, resulting in almost double CO generation while electrolysing both dry CO2 and H2/CO2 (4:1 v/v). A maximum overall CO2 conversion of 48% (in H2/CO2) at 1.7 V and 700 °C clearly indicated that as low as 5 wt% zinc loading is capable of CO2 electroreduction. It was further revealed that for ZnOinf –Ag cathode, most of CO generation took place through RWGS reaction, but for ZnOmix–Ag cathode, it was the synergistic effect of both RWGS reaction and CO2 electrolysis. Although ZnOinf –Ag cathode produced trace amount of methane at higher voltages, with ZnOmix–Ag cathode, there was absolutely no methane. This seems to be due to strong electronic interaction between Zn and Ag that might have suppressed the catalytic activity of the cathode towards methanation.
In this work, we completely characterize (1) permutation binomials of the form \(x^{{{2^n -1}\over {2^t-1}}+1}+ ax \in \mathbb {F}_{2^n}[x], n = 2^st, a \in \mathbb {F}_{2^{2t}}^{*}\), and (2) permutation trinomials of the form \(x^{2^s+1}+x^{2^{s-1}+1}+\alpha x \in \mathbb {F}_{2^t}[x]\), where s, t are positive integers. The first result, which was our primary motivation, is a consequence of the second result. The second result may be of independent interest. 相似文献
Using a three- and four-dimensional Pauli–Villars regularization scheme, we investigate quark–antiquark and diquark condensation in the framework of the Nambu–Jona-Lasinio model. Using the particle Fermi momentum as a cutoff parameter, we study the energy gap width and coherence length for the meson condensate 〈\(q\bar q\)〉. We also study the energy gap width and critical coherence length (the distance over which there would be no diquark condensation) for the diquark 〈qq〉 and the dependence on the Fermi momentum. We obtain an estimate of the Fermi momentum value for meson and diquark condensates with an energy gap width of the order of 100 MeV. 相似文献
The location of the plastic hinge axis in a three point SEN bend specimen is a highly controversial issue. An unambiguous and reliable estimation of rotational factor (rp) is very essential for the accurate determination of CTOD data. In contrast to the numerous studies reported on the rp determination in a cracked situation, limited information is available for a blunt notch situation, although many engineering structures do contain notchlike defects with finite root radius. An attempt is made to determine rp for two situations, namely well below the general yield and around the general yield. The work is based on a theoretical estimation of the plastic zone size using the stress concentration factor and the elastic as well as the elastic-plastic stress distribution. A theoretical estimation of rp in both the pseudo-elastic and the elastic-plastic situation is estimated through analytical modelling involving factors like plastic zone size, bend angle and notch opening displacement. The values of the rotational factor are found to increase from a small value to around 0.29 in a well below general yield situation to 0.53 to 0.54 in a general yield situation with continued loading. A wide discrepancy in the P/PGY ratio separating the two situations, i.e. well below general yield and around general yield, is observed. Consideration of the elastic and the elasto-plastic stress distribution indicates a much smaller value of P/PGY as compared to the ratio obtained from experimental load-displacement plots. 相似文献
The phonon response of a spin density wave superconductor (SDW-SC) is calculated. The phonon self energy due to electron-phonon interaction, which involves the electronic density response function, is evaluated explicitly for the coexistent SDW-SC state. It has a square-root singularity at a frequency corresponding to the superconducting gap 2Δ. As a consequence, the spectral density function of the SDW-phonon will show a peak at 2Δ The possibility of observing the 2Δ-peak by Raman scattering is discussed. The relevance of the results to high-temperature superconductors is pointed out. The available Raman data for YBa2Cu3O7-δare compared with the results of the calculation. 相似文献