510 research outputs found
Electronic polarization at surfaces and thin films of organic molecular crystals: PTCDA
The electronic polarization energies, P = (P+) + (P-), of a PTCDA
(perylenetetracarboxylic acid dianhydride) cation and anion in a crystalline
thin film on a metallic substrate are computed and compared with measurements
of the PTCDA transport gap on gold and silver. Both experiments and theory show
that P is 500 meV larger in a PTCDA monolayer than in 50 A films. Electronic
polarization in systems with surfaces and interfaces are obtained
self-consistently in terms of charge redistribution within molecules.Comment: 5 pages, 4 postscript figures embedde
Isoform-selective susceptibility of DISC1/phosphodiesterase-4 complexes to dissociation by elevated intracellular cAMP levels
Disrupted-in-schizophrenia 1 (DISC1) is a genetic susceptibility factor for schizophrenia and related severe psychiatric conditions. DISC1 is a multifunctional scaffold protein that is able to interact with several proteins, including the independently identified schizophrenia risk factor phosphodiesterase-4B (PDE4B). Here we report that the 100 kDa full-length DISC1 isoform (fl-DISC1) can bind members of each of the four gene, cAMP-specific PDE4 family. Elevation of intracellular cAMP levels, so as to activate protein kinase A, caused the release of PDE4D3 and PDE4C2 isoforms from fl-DISC1 while not affecting binding of PDE4B1 and PDE4A5 isoforms. Using a peptide array strategy, we show that PDE4D3 binds fl-DISC1 through two regions found in common with PDE4B isoforms, the interaction of which is supplemented because of the presence of additional PDE4B-specific binding sites. We propose that the additional binding sites found in PDE4B1 underpin its resistance to release during cAMP elevation. We identify, for the first time, a functional distinction between the 100 kDa long DISC1 isoform and the short 71 kDa isoform. Thus, changes in the expression pattern of DISC1 and PDE4 isoforms offers a means to reprogram their interaction and to determine whether the PDE4 sequestered by DISC1 is released after cAMP elevation. The PDE4B-specific binding sites encompass point mutations in mouse Disc1 that confer phenotypes related to schizophrenia and depression and that affect binding to PDE4B. Thus, genetic variation in DISC1 and PDE4 that influence either isoform expression or docking site functioning may directly affect psychopathology
Electronic polarization in pentacene crystals and thin films
Electronic polarization is evaluated in pentacene crystals and in thin films
on a metallic substrate using a self-consistent method for computing charge
redistribution in non-overlapping molecules. The optical dielectric constant
and its principal axes are reported for a neutral crystal. The polarization
energies P+ and P- of a cation and anion at infinite separation are found for
both molecules in the crystal's unit cell in the bulk, at the surface, and at
the organic-metal interface of a film of N molecular layers. We find that a
single pentacene layer with herring-bone packing provides a screening
environment approaching the bulk. The polarization contribution to the
transport gap P=(P+)+(P-), which is 2.01 eV in the bulk, decreases and
increases by only ~ 10% at surfaces and interfaces, respectively. We also
compute the polarization energy of charge-transfer (CT) states with fixed
separation between anion and cation, and compare to electroabsorption data and
to submolecular calculations. Electronic polarization of ~ 1 eV per charge has
a major role for transport in organic molecular systems with limited overlap.Comment: 10 revtex pages, 6 PS figures embedde
Multimode solutions of first-order elliptic quasilinear systems obtained from Riemann invariants
Two new approaches to solving first-order quasilinear elliptic systems of
PDEs in many dimensions are proposed. The first method is based on an analysis
of multimode solutions expressible in terms of Riemann invariants, based on
links between two techniques, that of the symmetry reduction method and of the
generalized method of characteristics. A variant of the conditional symmetry
method for constructing this type of solution is proposed. A specific feature
of that approach is an algebraic-geometric point of view, which allows the
introduction of specific first-order side conditions consistent with the
original system of PDEs, leading to a generalization of the Riemann invariant
method for solving elliptic homogeneous systems of PDEs. A further
generalization of the Riemann invariants method to the case of inhomogeneous
systems, based on the introduction of specific rotation matrices, enables us to
weaken the integrability condition. It allows us to establish a connection
between the structure of the set of integral elements and the possibility of
constructing specific classes of simple mode solutions. These theoretical
considerations are illustrated by the examples of an ideal plastic flow in its
elliptic region and a system describing a nonlinear interaction of waves and
particles. Several new classes of solutions are obtained in explicit form,
including the general integral for the latter system of equations
Optical Hall conductivity of systems with gapped spectral nodes
We calculate the optical Hall conductivity within the Kubo formalism for
systems with gapped spectral nodes, where the latter have a power-law
dispersion with exponent n. The optical conductivity is proportional to n and
there is a characteristic logarithmic singularity as the frequency approaches
the gap energy. The optical Hall conductivity is almost unaffected by thermal
fluctuations and disorder for n=1, whereas disorder has a stronger effect on
transport properties if n=2
Constraints on diffuse neutrino background from primordial black holes
We calculated the energy spectra and the fluxes of electron neutrino emitted
in the process of evaporation of primordial black holes (PBHs) in the early
universe. It was assumed that PBHs are formed by a blue power-law spectrum of
primordial density fluctuations. We obtained the bounds on the spectral index
of density fluctuations assuming validity of the standard picture of
gravitational collapse and using the available data of several experiments with
atmospheric and solar neutrinos. The comparison of our results with the
previous constraints (which had been obtained using diffuse photon background
data) shows that such bounds are quite sensitive to an assumed form of the
initial PBH mass function.Comment: 18 pages,(with 7 figures
FORTE satellite constraints on ultra-high energy cosmic particle fluxes
The FORTE (Fast On-orbit Recording of Transient Events) satellite records
bursts of electromagnetic waves arising from near the Earth's surface in the
radio frequency (RF) range of 30 to 300 MHz with a dual polarization antenna.
We investigate the possible RF signature of ultra-high energy cosmic-ray
particles in the form of coherent Cherenkov radiation from cascades in ice. We
calculate the sensitivity of the FORTE satellite to ultra-high energy (UHE)
neutrino fluxes at different energies beyond the Greisen-Zatsepin-Kuzmin (GZK)
cutoff. Some constraints on supersymmetry model parameters are also estimated
due to the limits that FORTE sets on the UHE neutralino flux. The FORTE
database consists of over 4 million recorded events to date, including in
principle some events associated with UHE neutrinos. We search for candidate
FORTE events in the period from September 1997 to December 1999. The candidate
production mechanism is via coherent VHF radiation from a UHE neutrino shower
in the Greenland ice sheet. We demonstrate a high efficiency for selection
against lightning and anthropogenic backgrounds. A single candidate out of
several thousand raw triggers survives all cuts, and we set limits on the
corresponding particle fluxes assuming this event represents our background
level.Comment: added a table, updated references and Figure 8, this version is
submitted to Phys. Rev.
Stability analysis of agegraphic dark energy in Brans-Dicke cosmology
Stability analysis of agegraphic dark energy in Brans-Dicke theory is
presented in this paper. We constrain the model parameters with the
observational data and thus the results become broadly consistent with those
expected from experiment. Stability analysis of the model without best fitting
shows that universe may begin from an unstable state passing a saddle point and
finally become stable in future. However, with the best fitted model, There is
no saddle intermediate state. The agegraphic dark energy in the model by itself
exhibits a phantom behavior. However, contribution of cold dark matter on the
effective energy density modifies the state of teh universe from phantom phase
to quintessence one. The statefinder diagnosis also indicates that the universe
leaves an unstable state in the past, passes the LCDM state and finally
approaches the sable state in future.Comment: 15 pages, 12 figure
Macrophages with cellular backpacks for targeted drug delivery to the brain
Most potent therapeutics are unable to cross the blood-brain barrier following systemic administration, which necessitates the development of unconventional, clinically applicable drug delivery systems. With the given challenges, biologically active vehicles are crucial to accomplishing this task. We now report a new method for drug delivery that utilizes living cells as vehicles for drug carriage across the blood brain barrier. Cellular backpacks, 7–10 μm diameter polymer patches of a few hundred nanometers in thickness, are a potentially interesting approach, because they can act as drug depots that travel with the cell-carrier, without being phagocytized. Backpacks loaded with a potent antioxidant, catalase, were attached to autologous macrophages and systemically administered into mice with brain inflammation. Using inflammatory response cells enabled targeted drug transport to the inflamed brain. Furthermore, catalase-loaded backpacks demonstrated potent therapeutic effects deactivating free radicals released by activated microglia in vitro. This approach for drug carriage and release can accelerate the development of new drug formulations for all the neurodegenerative disorders
QSAR analysis of the toxicity of nitroaromatics in Tetrahymena pyriformis : structural factors and possible modes of action
The Hierarchical Technology for Quantitative Structure - Activity Relationships (HiT QSAR) was applied to 95 diverse nitroaromatic compounds (including some widely known explosives) tested for their toxicity (50% inhibition growth concentration, IGC50) against the ciliate Tetrahymena pyriformis. The dataset was divided into subsets according to putative mechanisms of toxicity. Classification and Regression Trees (CART) approach implemented within HiT QSAR has been used for prediction of mechanism of toxicity for new compounds. The resulting models were shown to have ~80% accuracy for external datasets indicating that the mechanistic dataset division was sensible. Then, Partial Least Squares (PLS) statistical approach was used for the development of 2D QSAR models. Validated PLS models were explored to (i) elucidate the effects of different substituents in nitroaromatic compounds on toxicity; (ii) differentiate compounds by probable mechanisms of toxicity based on their structural descriptors; (iii) analyze the role of various physical-chemical factors responsible for compounds’ toxicity. Models were interpreted in terms of molecular fragments promoting or interfering with toxicity. It was also shown that mutual influence of substituents in benzene ring plays the determining role in toxicity variation. Although chemical mechanism based models were statistically significant and externally predictive (R2ext=0.64 for the external set of 63 nitroaromatics identified after all calculations have been completed), they were also shown to have limited coverage (57% for modeling and 76% for external set)
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