Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

We use time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods to investigate the fragmentation of doubly ionized uracil in gas phase. Different initial electronic excited states of the dication are obtained by removing electrons from different inner-shell orbitals of the neutral species. We show that shape-equivalent orbitals lead to very different fragmentation patterns revealing the importance of the intramolecular chemical environment. The results are in good agreement with ionion coincidence measurements of uracil collision with 100 keV protons.     

The Cellular Interactions of PEGylated Gold Nanoparticles: Effect of PEGylation on Cellular Uptake and Cytotoxicity

Poly(ethylene glycol) (PEG) is frequently used to coat various medical nanoparticles (NPs). As PEG is known to minimize NP interactions with biological specimens, the question remains whether PEGylated NPs are intrinsically less toxic or whether this is caused by reduced NP uptake. In the present work, the effect of gold NP PEGylation on uptake by three cell types is compared and evaluated the effect on cell viability, oxidative stress, cell morphology, and functionality using a multiparametric methodology. The data reveal that PEGylation affects cellular NP uptake in a cell‐type‐dependent manner and influences toxicity by different mechanisms. At similar intracellular NP numbers, PEGylated NPs are found to yield higher levels of cell death, mostly by induction of oxidative stress. These findings reveal that PEGylation significantly reduces NP uptake, but that at similar functional (= cell‐associated) NP levels, non‐PEGylated NPs are better tolerated by the cells.     

The rectum of Oxaea flavescens (Andrenidae) has a specialized structure among bees

The rectum of the bee Oxaea flavescens contains six hollow rectal papillae, in contrast to rectal pads found in others Hymenoptera. The rectal epithelium is formed by cubical cells with structural specializations for fluid transport, such as apical plasma membrane invaginations, endocytic vesicles, scalariform junctions, wide extracellular space and double-membrane vesicles. Globular-shaped cells form the rectal papillae with surface plasma membrane invaginations that vary from small depressions to very large sinuses. The cell-cell contact is narrow, exhibiting extensive regions with scalariform junction, while cytoplasmic free ribosome-like material is prominent. These ultrastructural features are discussed in relation to their role in excretion in this bee.     

The algebra of differential operators on the circle and W KP (q)

Radul has recently introduced a map from the Lie algebra of differential operators on the circle of W _n . In this Letter, we extend this map to W _KP ^(q) , a recently introduced one-parameter deformation of W_KP - the second Hamiltonian structure of the KP hierarchy. We use this to give a short proof that W is the algebra of additional symmetries of the KP equation.     

Inferring topological features of proteins from amino acid residue networks

Topological properties of native folds are obtained from statistical analysis of 160 low homology proteins covering the four structural classes. This is done analyzing one, two and three-vertex joint distribution of quantities related to the corresponding network of amino acid residues. Emphasis on the amino acid residue hydrophobicity leads to the definition of their center of mass as vertices in this contact network model with interactions represented by edges. The network analysis helps us to interpret experimental results such as hydrophobic scales and fraction of buried accessible surface area in terms of the network connectivity. Moreover, those networks show assortative mixing by degree. To explore the vertex-type dependent correlations, we build a network of hydrophobic and polar vertices. This procedure presents the wiring diagram of the topological structure of globular proteins leading to the following attachment probabilities between hydrophobic–hydrophobic 0.424(5), hydrophobic-polar 0.419(2) and polar–polar 0.157(3) residues.     

Local electronic structure near Mn acceptors in InAs: surface-induced symmetry breaking and coupling to host states

We present low-temperature scanning tunneling spectroscopy measurements on Mn acceptors in InAs in comparison with tight-binding calculations. We find a strong (001)-mirror asymmetry of the bound hole wave function close to the (110) surface. In addition, multiple acceptor-related peaks are observed and are attributed to a spin-orbit splitting of the acceptor level. Because of the p-d exchange interaction the local density of states near the acceptors is enhanced in the valence band and suppressed in the conduction band. We also observe signs of anisotropic scattering of the conduction band states by neutral acceptors.     

Femtosecond optical vortices in air

We examine the robustness of ultrashort optical vortices propagating freely in the atmosphere. We first approximate the stability regions of femtosecond spinning pulses as a function of their topological charge. Next, we numerically demonstrate that atmospheric optical vortices are capable of conveying high power levels in air over hundreds of meters before they break up into filaments.