Dynamics of an intra-host model of malaria with a constant drug efficiency

In this paper, we investigate the dynamics of an intra-host model of malaria with logistic red blood growth, treatment and immune response. We provide a theoretical study of the model. We derive the basic reproduction number $\mathcal R_f$ which determines the extinction and the persistence of malaria within the body of a host. We compute equilibria and study their stability. More precisely, we show that there exists a threshold parameter $\zeta$ such that if $\mathcal R_f\leq\zeta\leq1$, the disease-free equilibrium is globally asymptotically stable. However, if $\mathcal R_f>1$, there exist two malaria infection equilibria which are locally asymptotically stable: one malaria infection equilibrium without immune response and one malaria infection equilibrium with immune response. The sensitivity analysis of the model has been performed in order to determine the impact of related parameters on outbreak severity. The theory is supported by numerical simulations. We also derive a spatio-temporal model, using Diffusion-Reaction equations to model parasites dispersal. Finally, we provide numerical simulations for parasites spreading, and test different treatment scenarios.     

Determination of peptide backbone torsion angles using double-quantum dipolar recoupling solid-state NMR spectroscopy

Several approaches for utilizing dipolar recoupling solid-state NMR (ssNMR) techniques to determine local structure at high resolution in peptides and proteins have been developed. However, many of these techniques measure only one torsion angle or are accurate for only certain classes of secondary structure. Additionally, the efficiency with which these dipolar recoupling experiments suppress the deleterious effects of chemical shift anisotropy (CSA) at high magnetic field strengths varies. Dipolar recoupling with a windowless sequence (DRAWS) has proven to be an effective pulse sequence for exciting double-quantum (DQ) coherences between adjacent carbonyl carbons along the peptide backbone. By allowing this DQ coherence to evolve, it is possible to measure the relative orientations of the CSA tensors and subsequently use this information to determine the Ramachandran torsion angles phi and psi. Here, we explore the accuracies of the assumptions made in interpreting DQ-DRAWS data and demonstrate their fidelity in measuring torsion angles corresponding to a variety of secondary structures irrespective of hydrogen-bonding patterns. It is shown how a simple choice of isotopic labels and experimental conditions allows accurate measurement of backbone secondary structures without any prior knowledge. This approach is considerably more sensitive for determining structure in helices and has comparable accuracy for beta-sheet and extended conformations relative to other methods. We also illustrate the ability of DQ-DRAWS to distinguish between structures in heterogeneous samples.     

Structures, reductive dechlorination, and electron affinities of selected polychlorinated dibenzo-p-dioxins: density functional theory study

Density functional theory calculations were performed to obtain the structures, vertical electron affinities, and adiabatic affinities of 15 polychlorinated dibenzo-p-dioxins (PCDDs), including several extremely toxic congeners. A three-parameter hybrid density functional, B3LYP, was utilized with two different basis sets, 6-311G(d,p) and 6-311+G(2d,2p). The optimized structures of all PCDDs under consideration were planar, while all corresponding anions attained nonplanar geometries. One of the C-Cl bonds on each PCDD anion was considerably elongated, and the dechlorination of PCDDs occurred as the departing chlorine bent off the aromatic ring plane for effective pi-sigma orbital mixing. The characteristic electron energy-dependent regioselective chloride ion loss channels for 1,2,3,7,8-pentaCDD were elucidated by transition-state theory calculations. The relative low-energy barrier for the dechlorination of 1,2,3,7,8-pentaCDD indicated the high likelihood of obtaining reductive dechlorination (RD) products that are more toxic than the parent species. The calculated vertical electron affinities of PCDDs are consistent with the available experimental attachment energies, and the positive adiabatic electron affinities suggest that PCDDs may act as electron acceptors in living cells.     

Charge Reconfiguration in Isolated Quantum Dot Arrays

A high level of tunability and control over arrays of quantum dots are key ingredients toward the goal of scalable‐based qubit architectures. Increasing array size simultaneously increases the parameter space and therefore the tuning complexity. The electron reconfiguration behavior of quantum dot arrays isolated from the electron reservoirs is studied experimentally. Isolating a quantum dot array from the reservoirs does not only enable a high degree of control over the tunnel couplings but at the same time drastically simplifies the stability diagrams for small numbers of electrons trapped in the array. Experimental results on double, triple, and quadruple quantum dot arrays are presented and complementary model calculations allow the identification of all transitions observed in the experiment. Highly tunable long‐range transitions are observed in isolated triple quantum dots and evidence of higher‐order cotunneling is found for the quadruple quantum dot array.     

Integral low-energy electron Mössbauer spectroscopic studies of the surfaces of carbon nanotube-nanocomposite powders

The surface state of CNTs-Fe-Al₂O₃ and CNTs-Fe-MgAl₂O₄ nanocomposite powders was studied by integral low-energy electron Mössbauer spectroscopy (ILEEMS). Several samples, prepared by reduction of α-(Al,Fe)₂O₃ or (Mg,Fe)Al₂O₄ precursors in a H₂-CH₄ atmosphere, were investigated, demonstrating that ILEEMS is a promising tool completing transmission Mössbauer spectroscopy for the investigation of the metal Fe and iron-carbide particles in the different carbon nanotube systems.     

A Synthesis of an Ionomycin Calcium Complex

Caught in the middle : The ionomycin calcium complex (see structure; O red, Ca green) was the target of an approach featuring the efficient asymmetric synthesis of an allene by a copper(I)‐mediated anti‐selective S_N2′ reaction, a highly stereoselective gold(III)‐catalyzed cycloisomerization of an α‐hydroxyallene, and a Rh‐catalyzed rearrangement of an α‐diazo‐β‐hydroxyketone.

     

Synthesis of tapioca cellulose-based poly(hydroxamic acid) ligand for heavy metals removal from water

A graft copolymerization was performed using free radical initiating process to prepare the poly(methyl acrylate) grafted copolymer from the tapioca cellulose. The desired material is poly(hydroxamic acid) ligand, which is synthesized from poly(methyl acrylate) grafted cellulose using hydroximation reaction. The tapioca cellulose, grafted cellulose and poly(hydroxamic acid) ligand were characterized by Infrared Spectroscopy and Field Emission Scanning Electron Microscope. The adsorption capacity with copper was found to be good, 210 mg g^?1 with a faster adsorption rate (t_1/2 = 10.5 min). The adsorption capacities for other heavy metal ions were also found to be strong such as Fe³⁺, Cr³⁺, Co³⁺ and Ni²⁺ were 191, 182, 202 and 173 mg g^?1, respectively at pH 6. To predict the adsorption behavior, the heavy metal ions sorption onto ligand were well-fitted with the Langmuir isotherm model (R² > 0.99), which suggest that the cellulose-based adsorbent i.e., poly(hydroxamic acid) ligand surface is homogenous and monolayer. The reusability was checked by the sorption/desorption process for six cycles and the sorption and extraction efficiency in each cycle was determined. This new adsorbent can be reused in many cycles without any significant loss in its original removal performances.     

Metal-directed assembly of chiral bis-Zn(II) Schiff base structures

Tetra-Schiff bases derived from (chiral) bis-salphen ligand scaffolds furnish, upon metalation with appropriate metal reagents, their multinuclear structures with associated Zn(OAc)(2) or Zn(OH)(2) fragments. The tendency of retaining these salts was investigated using four different (chiral) bis-salphen scaffolds. The presence of the additional Zn ions was supported by NMR studies, mass determinations and X-ray crystallography showing in two cases the possible mode of coordination within these multinuclear structures. In one case, dimerization of the Zn(3) complex leads to a unique hexanuclear Zn(6) complex being a mixture of diastereoisomeric complexes as revealed by NMR spectroscopy.