Ab initio simulations of Cu binding sites in the N-terminal region of PrP

The prion protein (PrP) binds Cu2+ ions in the octarepeat domain of the N-terminal tail up to full occupancy at pH=7.4. Recent experiments show that the HGGG octarepeat subdomain is responsible for holding the metal bound in a square planar coordination. By using first principle ab initio molecular dynamics simulations of the Car-Parrinello type, the Cu coordination mode to the binding sites of the PrP octarepeat region is investigated. Simulations are carried out for a number of structured binding sites. Results for the complexes Cu(HGGGW)+(wat), Cu(HGGG) and the 2[Cu(HGGG)] dimer are presented. While the presence of a Trp residue and a H2O molecule does not seem to affect the nature of the Cu coordination, high stability of the bond between Cu and the amide Nitrogens of deprotonated Gly's is confirmed in the case of the Cu(HGGG) system. For the more interesting 2[Cu(HGGG)] dimer a dynamically entangled arrangement of the two monomers, with intertwined N-Cu bonds, emerges. This observation is consistent with the highly packed structure seen in experiments at full Cu occupancy.Comment: 4 pages, conference proceedin

Ultimate response dynamics achieved with gas sensors based on self-heated nanowires

Bias current applied to conductometric gas sensors consisting of individual metal oxide nanowires can be used to heat them up to the temperature necessary for sensing. This approach in combination with the good sensitivity and stability of metal-oxide nanowires, can be used to develop prototypes with low power requirements (few tens of microwatts). Here, we present new sensors devices based on this approach that display fast dynamic performance only limited by the gas-solid interaction kinetics,. © 2009

Noble Metal Nanostructures Synthesized inside Mesoporous Nanotemplate Pores

Noble metal impregnation has resulted in the inclusion of metal nanostructures within the SBA-15 mesoporous silica hexagonal pores (from nanoclusters to nanowires). A bright-field transmission electron microscopy three-dimensional reconstruction is proposed to analyze the localization of nanostructures within the pores of mesoporous nanotemplates. The method allows corroboration whether the nanostructures are synthesized inside the pores or they are synthesized alternatively on the nanotemplate aggregates exterior surface

Self‐assembled quantum dots of InSb grown on InP by atomic layer molecular beam epitaxy: Morphology and strain relaxation

Self-organized InSb dots grown by atomic layer molecular beam epitaxy on InP substrates have been characterized by atomic force and transmission electron microscopy. Measurement of high-energy electron diffraction during the growth indicates a Stransky–Krastanov growth mode beyond the onset of 1.4 InSb monolayer ~ML! deposition. The dots obtained after a total deposition of 5 and 7 ML of InSb present a truncated pyramidal morphology with rectangular base oriented along the ^110& directions, elongated towards the @110# direction with $111$113%/$114$111%A lateral facets in @11 ¯ 0# views, and ~001! flat top surfaces. The mismatch between the dot and the substrate has been accommodated by a network of 90° misfit dislocation at the interface. A corrugation of the InP substrate surrounding the dot has been also observedThis work has been funded by the Spanish CICYT Project MAT95-0966.Peer reviewe

Competitive evolution of the fine contrast modulation and CuPt ordering in InGaP/GaAs layers

We use transmission electron microscopy to characterize the morphology of InGaP epitaxial layers grown by metal‐organic vapor‐phase epitaxy over misoriented GaAs (001) substrates, with a cutoff angle in a range from 0° to 25°. The occurrence of phase separation and CuPt‐type ordered superstructures has been observed. The most ordered configuration has been found to appear in layers grown on 2° off substrates, and the strength of order decreases with increasing the misorientation angle beyond α=2°. Conversely, whereas the phase separation is less evident in the layer grown at 2°, the sample grown with a misorientation of 25° exhibits the most phase separated configuration. The completion between these two phenomena is discussed depending on the misorientation angle

Zn-induced interactions between SARS-CoV-2 orf7a and BST2/Tetherin

We present in this work a first X-ray Absorption Spectroscopy study of the interactions of Zn with human BST2/tetherin and SARS-CoV-2 orf7a proteins as well as with some of their complexes. The analysis of the XANES region of the measured spectra shows that Zn binds to BST2, as well as to orf7a, thus resulting in the formation of BST2-orf7a complexes. This structural information confirms the the conjecture, recently put forward by some of the present Authors, according to which the accessory orf7a (and possibly also orf8) viral protein are capable of interfering with the BST2 antiviral activity. Our explanation for this behavior is that, when BST2 gets in contact with Zn bound to the orf7a Cys(15) ligand, it has the ability of displacing the metal owing to the creation of a new disulfide bridge across the two proteins. The formation of this BST2-orf7a complex destabilizes BST2 dimerization, thus impairing the antiviral activity of the latter

Photocatalytic hydrogen evolution using bi-metallic (Ni/Pt) Na2Ti3O7 whiskers: Effect of the deposition order

Photocatalytic hydrogen production through ethanol photo-reforming using Na2Ti3O7 whiskers increases if the sodium titanate is decorated with well-known metallic catalysts such as Ni and Pt. Whereas wet impregnation with nickel gives only a slight increase in the activity, photo-deposition of Pt increased the H2 production by more than one order of magnitude. Through the combination of both co-catalysts (Ni and Pt) a superior performance in terms of H2 production is further observed. However, hydrogen yield is largely enhanced (almost three-fold), up to 778 μmol·g−1·h−1, if the Pt is photo-deposited on the surface of the catalyst before wet impregnation with Ni species (NTO/Pt/Ni) compared to H2 yield (283 μmol·g−1·h−1) achieved with the catalyst prepared in the reverse order (NTO/Ni/Pt). Structural, morphological, optical, and chemical characterization was carried out in order to correlate physicochemical properties with their photocatalytic activity. The X-ray photoelectron spectroscopy (XPS) results show a higher concentration of Pt2+ species if this metallic layer is under the nickel oxide layer. Moreover, X-ray diffraction patterns (XRD) show that Na2Ti3O7 surface is modified for both metal decoration processes