Different disk structures in the hexagonal columnar mesophases of 2,3-dicyano-6,7,10,11-tetraalkoxy-1,4-diazatriphenylenes and 2,3-dicyano-6,7,10,11-tetraalkoxytriphenylenes

This is an electronic version of an article published in Liquid Crystals. 34(3): 401-410 (2007). "Liquid Crystals" is available online at: http://www.informaworld.com/openurl?genre=article&issn=0267-8292&volume=34&issue=3&spage=401ArticleLIQUID CRYSTALS. 34(1-3): 401-410 (2007)journal articl

Geologic Mapping of Ascraeus Mons, Mars

Ascraeus Mons (AM) is the northeastern most large shield volcano residing in the Tharsis province on Mars. We are funded by NASA's Mars Data Analysis Program to complete a digital geologic map based on the mapping style. Previous mapping of a limited area of these volcanoes using HRSC images (13-25 m/pixel) revealed a diverse distribution of volcanic landforms within the calderas, along the flanks, rift aprons, and surrounding plains. The general scientific objectives for which this mapping is based is to show the different lava flow morphologies across AM to better understand the evolution and geologic history

QED self-energy contribution to highly-excited atomic states

We present numerical values for the self-energy shifts predicted by QED (Quantum Electrodynamics) for hydrogenlike ions (nuclear charge $60 \le Z \le 110$) with an electron in an $n=3$, 4 or 5 level with high angular momentum ($5/2\le j \le 9/2$). Applications include predictions of precision transition energies and studies of the outer-shell structure of atoms and ions.Comment: 20 pages, 5 figure

Calculation of the Electron Self Energy for Low Nuclear Charge

We present a nonperturbative numerical evaluation of the one-photon electron self energy for hydrogenlike ions with low nuclear charge numbers Z=1 to 5. Our calculation for the 1S state has a numerical uncertainty of 0.8 Hz for hydrogen and 13 Hz for singly-ionized helium. Resummation and convergence acceleration techniques that reduce the computer time by about three orders of magnitude were employed in the calculation. The numerical results are compared to results based on known terms in the expansion of the self energy in powers of (Z alpha).Comment: 10 pages, RevTeX, 2 figure

Data-driven discovery of cardiolipin-selective small molecules by computational active learning

Subtle variations in the lipid composition of mitochondrial membranes can have a profound impact on mitochondrial function. The inner mitochondrial membrane contains the phospholipid cardiolipin, which has been demonstrated to act as a biomarker for a number of diverse pathologies. Small molecule dyes capable of selectively partitioning into cardiolipin membranes enable visualization and quantification of the cardiolipin content. Here we present a data-driven approach that combines a deep learning-enabled active learning workflow with coarse-grained molecular dynamics simulations and alchemical free energy calculations to discover small organic compounds able to selectively permeate cardiolipin-containing membranes. By employing transferable coarse-grained models we efficiently navigate the all-atom design space corresponding to small organic molecules with molecular weight less than ≈500 Da. After direct simulation of only 0.42% of our coarse-grained search space we identify molecules with considerably increased levels of cardiolipin selectivity compared to a widely used cardiolipin probe 10-N-nonyl acridine orange. Our accumulated simulation data enables us to derive interpretable design rules linking coarse-grained structure to cardiolipin selectivity. The findings are corroborated by fluorescence anisotropy measurements of two compounds conforming to our defined design rules. Our findings highlight the potential of coarse-grained representations and multiscale modelling for materials discovery and design

alpha-nucleus potentials for the neutron-deficient p nuclei

alpha-nucleus potentials are one important ingredient for the understanding of the nucleosynthesis of heavy neutron-deficient p nuclei in the astrophysical gamma-process where these p nuclei are produced by a series of (gamma,n), (gamma,p), and (gamma,alpha) reactions. I present an improved alpha-nucleus potential at the astrophysically relevant sub-Coulomb energies which is derived from the analysis of alpha decay data and from a previously established systematic behavior of double-folding potentials.Comment: 6 pages, 3 figures, accepted for publication in Phys. Rev.

Electron Self Energy for the K and L Shell at Low Nuclear Charge

A nonperturbative numerical evaluation of the one-photon electron self energy for the K- and L-shell states of hydrogenlike ions with nuclear charge numbers Z=1 to 5 is described. Our calculation for the 1S state has a numerical uncertainty of 0.8 Hz in atomic hydrogen, and for the L-shell states (2S and 2P) the numerical uncertainty is 1.0 Hz. The method of evaluation for the ground state and for the excited states is described in detail. The numerical results are compared to results based on known terms in the expansion of the self energy in powers of (Z alpha).Comment: 21 pages, RevTeX, 5 Tables, 6 figure

A constraint on antigravity of antimatter from precision spectroscopy of simple atoms

Consideration of antigravity for antiparticles is an attractive target for various experimental projects. There are a number of theoretical arguments against it but it is not quite clear what kind of experimental data and theoretical suggestions are involved. In this paper we present straightforward arguments against a possibility of antigravity based on a few simple theoretical suggestions and some experimental data. The data are: astrophysical data on rotation of the Solar System in respect to the center of our galaxy and precision spectroscopy data on hydrogen and positronium. The theoretical suggestions for the case of absence of the gravitational field are: equality of electron and positron mass and equality of proton and positron charge. We also assume that QED is correct at the level of accuracy where it is clearly confirmed experimentally

Delivery of sTRAIL variants by MSCs in combination with cytotoxic drug treatment leads to p53-independent enhanced antitumor effects

Mesenchymal stem cells (MSCs) are able to infiltrate tumor tissues and thereby effectively deliver gene therapeutic payloads. Here, we engineered murine MSCs (mMSCs) to express a secreted form of the TNF-related apoptosis-inducing ligand (TRAIL), which is a potent inducer of apoptosis in tumor cells, and tested these MSCs, termed MSC.sTRAIL, in combination with conventional chemotherapeutic drug treatment in colon cancer models. When we pretreated human colorectal cancer HCT116 cells with low doses of 5-fluorouracil (5-FU) and added MSC.sTRAIL, we found significantly increased apoptosis as compared with single-agent treatment. Moreover, HCT116 xenografts, which were cotreated with 5-FU and systemically delivered MSC.sTRAIL, went into remission. Noteworthy, this effect was protein 53 (p53) independent and was mediated by TRAIL-receptor 2 (TRAIL-R2) upregulation, demonstrating the applicability of this approach in p53-defective tumors. Consequently, when we generated MSCs that secreted TRAIL-R2-specific variants of soluble TRAIL (sTRAIL), we found that such engineered MSCs, labeled MSC.sTRAIL DR5, had enhanced antitumor activity in combination with 5-FU when compared with MSC.sTRAIL. In contrast, TRAIL-resistant pancreatic carcinoma PancTu1 cells responded better to MSC.sTRAIL DR4 when the antiapoptotic protein XIAP (X-linked inhibitor of apoptosis protein) was silenced concomitantly. Taken together, our results demonstrate that TRAIL-receptor selective variants can potentially enhance the therapeutic efficacy of MSC-delivered TRAIL as part of individualized and tumor-specific combination treatments. © 2013 Macmillan Publishers Limited All rights reserved