Ab initio molecular dynamics simulations of Aluminum solvation

The solvation of Al and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate aluminum ion formed a stable complex in the finite temperature cluster simulation of one aluminum ion and 16 waters. The average dipole moment of strongly polarized hydrated water molecules in the first solvation shell of the hexa-hydrate aluminum ion was found to be 5.02 Debye. The deprotonated hexa-hydrate complex evolves into a tetra-coordinated aluminate ion with two water molecules in the second solvation shell forming hydrogen bonds to the hydroxyl groups in agreement with the observed coordination.Comment: 12 pages in Elsevier LaTeX, 5 figures in Postscript, 2 last figures are in color, submitted to Chemical Physics Letter

The mechanism for the 3 x 3 distortion of Sn/ge (111)

We show that two distinct $3 \times 3$ ground states, one nonmagnetic, metallic, and distorted, the other magnetic, semimetallic (or insulating) and undistorted, compete in $\alpha$-phase adsorbates on semiconductor (111) surfaces. In Sn/Ge(111), LSDA/GGA calculations indicate, in agreement with experiment, that the distorted metallic ground state prevails. The reason for stability of this state is analysed, and is traced to a sort of bond density wave, specifically a modulation of the antibonding state filling between the adatom and a Ge-Ge bond directly underneath

Does the motor system need intermittent control?

Explanation of motor control is dominated by continuous neurophysiological pathways (e.g. trans-cortical, spinal) and the continuous control paradigm. Using new theoretical development, methodology and evidence, we propose intermittent control, which incorporates a serial ballistic process within the main feedback loop, provides a more general and more accurate paradigm necessary to explain attributes highly advantageous for competitive survival and performance

αE-catenin-dependent mechanotransduction is essential for proper convergent extension in zebrafish

Cadherin complexes mediate cell-cell adhesion and are crucial for embryonic development. Besides their structural function, cadherin complexes also transduce tension across the junction-actomyosin axis into proportional biochemical responses. Central to this mechanotransduction is the stretching of the cadherin-F-actin-linker α-catenin, which opens its central domain for binding to effectors such as vinculin. Mechanical unfolding of α-catenin leads to force-dependent reinforcement of cadherin-based junctions as studied in cell culture. The importance of cadherin mechanotransduction for embryonic development has not been studied yet. Here we used TALEN-mediated gene disruption to perturb endogenous αE-catenin in zebrafish development. Zygotic α-catenin mutants fail to maintain their epithelial barrier, resulting in tissue rupturing. We then specifically disrupted mechanotransduction, while maintaining cadherin adhesion, by expressing an αE-catenin construct in which the mechanosensitive domain was perturbed. Expression of either wild-type or mechano-defective α-catenin fully rescues barrier function in α-catenin mutants; however, expression of mechano-defective α-catenin also induces convergence and extension defects. Specifically, the polarization of cadherin-dependent, lamellipodia-driven cell migration of the lateral mesoderm was lost. These results indicate that cadherin mechanotransduction is crucial for proper zebrafish morphogenesis, and uncover one of the essential processes affected by its perturbatio

HIV-1 Infection Causes a Down-Regulation of Genes Involved in Ribosome Biogenesis

HIV-1 preferentially infects CD4+ T cells, causing fundamental changes that eventually lead to the release of new viral particles and cell death. To investigate in detail alterations in the transcriptome of the CD4+ T cells upon viral infection, we sequenced polyadenylated RNA isolated from Jurkat cells infected or not with HIV-1. We found a marked global alteration of gene expression following infection, with an overall trend toward induction of genes, indicating widespread modification of the host biology. Annotation and pathway analysis of the most deregulated genes showed that viral infection produces a down-regulation of genes associated with the nucleolus, in particular those implicated in regulating the different steps of ribosome biogenesis, such as ribosomal RNA (rRNA) transcription, pre-rRNA processing, and ribosome maturation. The impact of HIV-1 infection on genes involved in ribosome biogenesis was further validated in primary CD4+ T cells. Moreover, we provided evidence by Northern Blot experiments, that host pre-rRNA processing in Jurkat cells might be perturbed during HIV-1 infection, thus strengthening the hypothesis of a crosstalk between nucleolar functions and viral pathogenesis

Optical excitations of Si by time-dependent density-functional theory based on the exact-exchange Kohn-Sham band structure

We calculate the imaginary part of the frequency-dependent dielectric function of bulk silicon by applying time-dependent density-functional theory based on the exact-exchange (EXX) Kohn-Sham (KS) band structure and the adiabatic local-density approximation (ALDA) kernel. The position of the E2 absorption peak calculated with the EXX band structure at the independent-particle level is in excellent agreement with experiments, which demonstrates the good quality of EXX `KS quasiparticles'. The excitonic E1 peak that is missing at the independent-particle level remains absent if two-particle interaction effects are taken into account within the time-dependent LDA, demonstrating the incapability of the ALDA kernel to describe excitonic effects.Comment: 6 pages, 2 figures; contribution to "DFT 2001", Sep. 10-14, San Lorenzo de El Escorial, Spain; to be published in Int. J. Quantum. Che

Photometric Response Functions of the SDSS Imager

The monochromatic illumination system is constructed to carry out in situ measurements of the response function of the mosaicked CCD imager used in the Sloan Digital Sky Survey (SDSS). The system is outlined and the results of the measurements, mostly during the first 6 years of the SDSS, are described. We present the reference response functions for the five colour passbands derived from these measurements, and discuss column to column variations and variations in time, and also their effects on photometry. We also discuss the effect arising from various, slightly different response functions of the associated detector systems that were used to give SDSS photometry. We show that the calibration procedures of SDSS remove these variations reasonably well with the resulting final errors from variant response functions being unlikely to be larger than 0.01 mag for g, r, i, and z bands over the entire duration of the survey. The considerable aging effect is uncovered in the u band, the response function showing a 30% decrease in the throughput in the short wavelength side during the survey years, which potentially causes a systematic error in photometry. The aging effect is consistent with variation of the instrumental sensitivity in u-band, which is calibrated out. The expected colour variation is consistent with measured colour variation in the catalog of repeated photometry. The colour variation is delta (u-g) ~ 0.01 for most stars, and at most delta (u-g) ~ 0.02 mag for those with extreme colours. We verified in the final catalogue that no systematic variations in excess of 0.01 mag are detected in the photometry which can be ascribed to aging and/or seasonal effects except for the secular u-g colour variation for stars with extreme colours.Comment: 54 pages, 18 figures, 7 tables, accepted for publication in A

Dual Targeted Immunotherapy via In Vivo Delivery of Biohybrid RNAi-Peptide Nanoparticles to Tumor-Associated Macrophages and Cancer Cells

This work was funded in part by Science Foundation Ireland under Grant No. 11/PI/08, the National Key Basic Research Program (973 Project) (Nos. 2011CB933101 and 2015CB931802), National Natural Scientific Fund (Nos. 81225010 and 81327002), 863 project of China (Nos. 2012AA022703 and 2014AA020700), Shanghai Science and Technology Fund (No. 13NM1401500). E.R.E. was supported in part by NIH R01 GM49039. J.C. acknowledges Marie Curie International Outgoing Fellowship (FP7-PEOPLE-2013-IOF, Project No. 626386) and F.T. for Marie Curie grant agreement (PIEF-GA-2012-332-332462

Scenario planning for the Edinburgh city region

This paper examines the application of scenario planning techniques to the detailed and daunting challenge of city re-positioning when policy makers are faced with a heavy history and a complex future context. It reviews a process of scenario planning undertaken in the Edinburgh city region, exploring the scenario process and its contribution to strategies and policies for city repositioning. Strongly rooted in the recent literature on urban and regional economic development, the text outlines how key individuals and organisations involved in the process participated in far-reaching analyses of the possible future worlds in which the Edinburgh city region might find itself

Ab initio Derivation of Low-energy Model for Iron-Based Superconductors LaFeAsO and LaFePO

Effective Hamiltonians for LaFeAsO and LaFePO are derived from the downfolding scheme based on first-principles calculations and provide insights for newly discovered superconductivity in the family of LnFeAsO$_{1-x}$F$_x$, Ln = La, Ce, Pr, Nd, Sm, and Gd. Extended Hubbard Hamiltonians for five maximally localized Wannier orbitals per Fe are constructed dominantly from five-fold degenerate iron-3$d$ bands. They contain parameters for effective Coulomb and exchange interactions screened by the polarization of other electrons away from the Fermi level. The onsite Coulomb interaction estimated as 2.2-3.3 eV is compared with the transfer integrals between the nearest-neighbor Fe-3$d$ Wannier orbitals, 0.2-0.3 eV, indicating moderately strong electron correlation. The Hund's rule coupling is found to be 0.3-0.6 eV. The derived model offers a firm basis for further studies on physics of this family of materials. The effective models for As and P compounds turn out to have very similar screened interactions with slightly narrower bandwidth for the As compound.Comment: 5 pages, 3 figures, 1 table; to appear in J. Phys. Soc. Jpn. Vol. 77 No.9: Revised version contains corrected table values and discussions of quantitative accuracy of constrained random-phase approximatio