Dielectric mismatch and shallow donor impurities in GaN/HfO2 quantum wells

In this work we investigate electron-impurity binding energy in GaN/HfO$_2$ quantum wells. The calculation considers simultaneously all energy contributions caused by the dielectric mismatch: (i) image self-energy (i.e., interaction between electron and its image charge), (ii) the direct Coulomb interaction between the electron-impurity and (iii) the interactions among electron and impurity image charges. The theoretical model account for the solution of the time-dependent Schr\"odinger equation and the results shows how the magnitude of the electron-impurity binding energy depends on the position of impurity in the well-barrier system. The role of the large dielectric constant in the barrier region is exposed with the comparison of the results for GaN/HfO$_2$ with those of a more typical GaN/AlN system, for two different confinement regimes: narrow and wide quantum wells.Comment: 6 Pages, 7 figure

Quantum control theory for coupled 2-electron dynamics in quantum dots

We investigate optimal control strategies for state to state transitions in a model of a quantum dot molecule containing two active strongly interacting electrons. The Schrodinger equation is solved nonperturbatively in conjunction with several quantum control strategies. This results in optimized electric pulses in the THz regime which can populate combinations of states with very short transition times. The speedup compared to intuitively constructed pulses is an order of magnitude. We furthermore make use of optimized pulse control in the simulation of an experimental preparation of the molecular quantum dot system. It is shown that exclusive population of certain excited states leads to a complete suppression of spin dephasing, as was indicated in Nepstad et al. [Phys. Rev. B 77, 125315 (2008)].Comment: 24 pages, 9 figure

Perturbation theory for the one-dimensional optical polaron

The one-dimensional optical polaron is treated on the basis of the perturbation theory in the weak coupling limit. A special matrix diagrammatic technique is developed. It is shown how to evaluate all terms of the perturbation theory for the ground-state energy of a polaron to any order by means of this technique. The ground-state energy is calculated up to the eighth order of the perturbation theory. The effective mass of an electron is obtained up to the sixth order of the perturbation theory. The radius of convergence of the obtained series is estimated. The obtained results are compared with the results from the Feynman polaron theory.Comment: 9 pages, 2 figures, RevTeX, to be published in Phys. Rev. B (2001) Ap

Data from docking simulations to develop an efficient strategy able to evaluate the interactions between RAGE and MDA-induced albumin adducts

This data article contains the results of docking simulations performed in order to develop a suitable in silico strategy able to assess the stability of the putative complexes between RAGE and MDA induced adducts on human albumin as experimentally determined doi: 10.1016/j.redox.2016.12.017, (Degani et al., 2017) [1]. The docking simulations involved different approaches to give a simplified yet realistic representation of the protein adducts and their environment. With increasing complexity, simulations involved the corresponding albumin tripeptides and pentapeptides with the modified residue in the central position as well as pseudo-structures which were generated by collecting the albumin residues around the adducted residue within a sphere of 7.5 \uc5 and 5 \uc5 radius. The reliability of the tested approaches was assessed by monitoring the score differences between adducted and unmodified residues. The obtained results revealed the greater predictive power of the spherical pseudo-structures compared to the simple tri- or pentapeptidic sequences thus suggesting that RAGE recognition involves residues which are spatially close to the modified residue even though not necessarily adjacent in the primary sequence

3-(5-Nitrofuran-2-yl)prop-2-en-1-one Derivatives, with Potent Antituberculosis Activity, Inhibit A Novel Therapeutic Target, Arylamine N-acetyltransferase, in Mycobacteria.

In this study, the inhibitory potential of 3-(5-nitrofuran-2-yl)prop-2-en-1-one derivatives was evaluated against a panel of bacteria, as well as mammalian cell lines to determine their therapeutic index. In addition, we investigated the mechanism of antibiotic action of the derivatives to identify their therapeutic target. We discovered compound 2 to be an extremely potent inhibitor of Mycobacterium tuberculosis H37Rv growth (MIC: 0.031 mg/L) in vitro, performing better than the currently used first-line antituberculosis drugs such as isoniazid, rifampicin, ethambutol, and pretomanid in vitro. Furthermore, compound 3 was equipotent to pretomanid against a multidrug-resistant M. tuberculosis clinical isolate. The derivatives were selective and bactericidal towards slow-growing mycobacteria. They showed low cytotoxicity towards murine RAW 264.7 and human THP-1 cell lines, with high selectivity indices. Compound 1 effectively eliminated the intracellular mycobacteria in a mycobacteria-infected macrophage model. The derivatives were assessed for their potential to inhibit mycobacterial arylamine N-acetyltransferase (NAT) and were identified as good inhibitors of recombinant mycobacterial NAT, a novel target essential for the intracellular survival of M. tuberculosis. This study provided hits for designing new potent and selective antituberculosis leads, having mycobacterial NAT inhibition as their possible endogenous mechanisms of action

Insights into the effects of N-glycosylation on the characteristics of the VC1 domain of the human receptor for advanced glycation end products (RAGE) secreted by Pichia pastoris

Advanced glycation end products (AGEs) and advanced lipoxidation end products (ALEs), resulting from non-enzymatic modifications of proteins, are potentially harmful to human health. They directly act on proteins, affecting structure and function, or through receptor-mediated mechanisms. RAGE, a type I transmembrane glycoprotein, was identified as a receptor for AGEs. RAGE is involved in chronic inflammation, oxidative stress-based diseases and ageing. The majority of RAGE ligands bind to the VC1 domain. This domain was successfully expressed and secreted by Pichia pastoris. Out of two N-glycosylation sites, one (Asn25) was fully occupied while the other (Asn81) was under-glycosylated, generating two VC1 variants, named p36 and p34. Analysis of N-glycans and of their influence on VC1 properties were here investigated. The highly sensitive procainamide labeling method coupled to ES-MS was used for N-glycan profiling. N-glycans released from VC1 ranged from Man9GlcNAc2- to Man15GlcNAc2- with major Man10GlcNAc2- and Man11GlcNAc2- species for p36 and p34, respectively. Circular dichroism spectra indicated that VC1 maintains the same conformation also after removal of N-glycans. Thermal denaturation curves showed that the carbohydrate moiety has a small stabilizing effect on VC1 protein conformation. The removal of the glycan moiety did not affect the binding of VC1 to sugar-derived AGE- or malondialdehyde-derived ALE-human serum albumin. Given the crucial role of RAGE in human pathologies, the features of VC1 from P. pastoris will prove useful in designing strategies for the enrichment of AGEs/ALEs from plasma, urine or tissues, and in characterizing the nature of the interaction

Polaron effects in electron channels on a helium film

Using the Feynman path-integral formalism we study the polaron effects in quantum wires above a liquid helium film. The electron interacts with two-dimensional (2D) surface phonons, i.e. ripplons, and is confined in one dimension (1D) by an harmonic potential. The obtained results are valid for arbitrary temperature ($T$), electron-phonon coupling strength ($\alpha$), and lateral confinement ($\omega_{0}$). Analytical and numerical results are obtained for limiting cases of $T$, $\alpha$, and $\omega_{0}$. We found the surprising result that reducing the electron motion from 2D to quasi-1D makes the self-trapping transition more continuous.Comment: 6 pages, 7 figures, submitted to Phys. Rev.

The influence of visual information on multi-muscle control during quiet stance: a spectral analysis approach

Standing upright requires the coordination of neural drives to a large set of muscles involved in controlling human bipedal stance (i.e., postural muscles). The coordination may deteriorate in situations where standing is performed under more challenging circumstances, such as standing on a smaller base of support or not having adequate visual information. The present study investigates the role of common neural inputs in the organization of multi-muscle synergies and the effects of visual input disruption to this mechanism of control. We analyzed the strength and distribution of correlated neural inputs (measured by intermuscular coherence) to six postural muscles previously recognized as components of synergistic groups involved in the maintenance of the body's vertical positioning. Two experimental conditions were studied: quiet bipedal stance performed with opened eyes (OEs) and closed eyes (CEs). Nine participants stood quietly for 30 s while the activity of the soleus, biceps femoris, lumbar erector spinae, tibialis anterior, rectus femoris, and rectus abdominis muscles were recorded using surface electrodes. Intermuscular (EMG-EMG) coherence was estimated for 12 muscle pairs formed by these muscles, including pairs formed solely by either posterior, anterior, or mixed (one posterior and one anterior) muscles. Intermuscular coherence was only found to be significant for muscle pairs formed solely by either posterior or anterior muscles, and no significant coherence was found for mixed muscle pairs. Significant intermuscular coherence was only found within a distinct frequency interval bounded between 1 and 10 Hz when visual input was available (OEs trials). The strength of correlated neural inputs was similar across muscle pairs located in different joints but executing a similar function (pushing body either backward or forward) suggesting that synergistic postural groups are likely formed based on their functional role instead of their anatomical location. Absence of visual information caused a significant decrease in intermuscular coherence. These findings are consistent with the hypothesis that correlated neural inputs are a mechanism used by the CNS to assemble synergistic muscle groups. Further, this mechanism is affected by interruption of visual input

The PHR family : the role of extracellular transglycosylases in shaping Candida albicans cells

Candida albicans is an opportunistic microorganism that can become a pathogen causing mild superficial mycosis or more severe invasive infections that can be life-threatening for debilitated patients. In the etiology of invasive infections, key factors are the adaptability of C. albicans to the different niches of the human body and the transition from a yeast form to hypha. Hyphal morphology confers high adhesiveness to the host cells, as well as the ability to penetrate into organs. The cell wall plays a crucial role in the morphological changes C. albicans undergoes in response to specific environmental cues. Among the different categories of enzymes involved in the formation of the fungal cell wall, the GH72 family of transglycosylases plays an important assembly role. These enzymes cut and religate \u3b2-(1,3)-glucan, the major determinant of cell shape. In C. albicans, the PHR family encodes GH72 enzymes, some of which work in specific environmental conditions. In this review, we will summarize the work from the initial discovery of PHR genes to the study of the pH-dependent expression of PHR1 and PHR2, from the characterization of the gene products to the recent findings concerning the stress response generated by the lack of GH72 activity in C. albicans hyphae