294 research outputs found
A Therapeutic Chemical Chaperone Inhibits Cholera Intoxication and Unfolding/Translocation of the Cholera Toxin A1 Subunit
Cholera toxin (CT) travels as an intact AB5 protein toxin from the cell surface to the endoplasmic reticulum (ER) of an intoxicated cell. In the ER, the catalytic A1 subunit dissociates from the rest of the toxin. Translocation of CTA1 from the ER to the cytosol is then facilitated by the quality control mechanism of ER-associated degradation (ERAD). Thermal instability in the isolated CTA1 subunit generates an unfolded toxin conformation that acts as the trigger for ERAD-mediated translocation to the cytosol. In this work, we show by circular dichroism and fluorescence spectroscopy that exposure to 4-phenylbutyric acid (PBA) inhibited the thermal unfolding of CTA1. This, in turn, blocked the ER-to-cytosol export of CTA1 and productive intoxication of either cultured cells or rat ileal loops. In cell culture studies PBA did not affect CT trafficking to the ER, CTA1 dissociation from the holotoxin, or functioning of the ERAD system. PBA is currently used as a therapeutic agent to treat urea cycle disorders. Our data suggest PBA could also be used in a new application to prevent or possibly treat cholera
First Principles Investigation of Ferromagnetism and Ferroelectricity in Bismuth Manganite
We present results of local spin density approximation (LSDA) pseudopotential
calculations for the perovskite structure oxide, bismuth manganite (BiMnO3).
The origin of the differences between bismuth manganite and other perovskite
manganites is determined by first calculating total energies and band
structures of the high symmetry cubic phase, then sequentially lowering the
magnetic and structural symmetry. Our results indicate that covalent bonding
between bismuth cations and oxygen anions stabilizes different magnetic and
structural phases compared with the rare earth manganites. This is consistent
with recent experimental results showing enhancement of charge ordering in
doped bismuth manganite
New Superhard Phases for 3D C60-based Fullerites
We have explored new possible phases of 3D C60-based fullerites using
semiempirical potentials and ab-initio density functional methods. We have
found three closely related structures - two body centered orthorhombic and one
body centered cubic - having 52, 56 and 60 tetracoordinated atoms per molecule.
These 3D polymers result in semiconductors with bulk moduli near 300 GPa, and
shear moduli around 240 GPa, which make them good candidates for new low
density superhard materials.Comment: To be published in Physical Review Letter
Thermal Conversion of Guanylurea Dicyanamide into Graphitic Carbon Nitride via Prototype CNx Precursors
Guanylurea dicyanamide, [(H2N)C(-O)NHC(NH2)2][N(CN)2], has been synthesized by ion exchange reaction in aqueous solution and structurally characterized by single-crystal X-ray diffraction (C2/c, a = 2249.0(5) pm, b = 483.9(1) pm, c = 1382.4(3) pm, β = 99.49(3)°, V = 1483.8(5) × 106 pm3, T = 130 K). The thermal behavior of the molecular salt has been studied by thermal analysis, temperature-programmed X-ray powder diffraction, FTIR spectroscopy, and mass spectrometry between room temperature and 823 K. The results were interpreted on a molecular level in terms of a sequence of thermally induced addition, cyclization, and elimination reactions. As a consequence, melamine (2,4,6-triamino-1,3,5-triazine) is formed with concomitant loss of HNCO. Further condensation of melamine yields the prototypic CNx precursor melem (2,6,10-triamino-s-heptazine, C6N7(NH2)3), which alongside varying amounts of directly formed CNxHy material transforms into layered CNxHy phases without significant integration of oxygen into the core framework owing to the evaporation of HNCO. Thus, further evidence can be added to melamine and its condensation product melem acting as “key intermediates” in the synthetic pathway toward graphitic CNxHy materials, whose exact constitution is still a point at issue. Due to the characteristic formation process and hydrogen content a close relationship with the polymer melon is evident. In particular, the thermal transformation of guanylurea dicyanamide clearly demonstrates that the formation of volatile compounds such as HNCO during thermal decomposition may render a large variety of previously not considered molecular compounds suitable CNx precursors despite the presence of oxygen in the starting material
Ab initio study of the volume dependence of dynamical and thermodynamical properties of silicon
Motivated by the negative thermal expansion observed for silicon between 20 K
and 120 K, we present first an ab initio study of the volume dependence of
interatomic force constants, phonon frequencies of TA(X) and TA(L) modes, and
of the associated mode Gruneisen parameters. The influence of successive
nearest neighbors shells is analysed. Analytical formulas, taking into account
interactions up to second nearest neighbors, are developped for phonon
frequencies of TA(X) and TA(L) modes and the corresponding mode Gruneisen
parameters. We also analyze the volume and pressure dependence of various
thermodynamic properties (specific heat, bulk modulus, thermal expansion), and
point out the effect of the negative mode Gruneisen parameters of the acoustic
branches on these properties. Finally, we present the evolution of the mean
square atomic displacement and of the atomic temperature factor with the
temperature for different volumes, for which the anomalous effects are even
greater.Comment: 24 pages, Revtex 3.0, 11 figures, accepted for publication in Phys.
Rev.
A critical assessment of the Self-Interaction Corrected Local Density Functional method and its algorithmic implementation
We calculate the electronic structure of several atoms and small molecules by
direct minimization of the Self-Interaction Corrected Local Density
Approximation (SIC-LDA) functional. To do this we first derive an expression
for the gradient of this functional under the constraint that the orbitals be
orthogonal and show that previously given expressions do not correctly
incorporate this constraint. In our atomic calculations the SIC-LDA yields
total energies, ionization energies and charge densities that are superior to
results obtained with the Local Density Approximation (LDA). However, for
molecules SIC-LDA gives bond lengths and reaction energies that are inferior to
those obtained from LDA. The nonlocal BLYP functional, which we include as a
representative GGA functional, outperforms both LDA and SIC-LDA for all ground
state properties we considered.Comment: 14 pages, 5 figure
Ab initio Pseudopotential Plane-wave Calculations of the Electronic Structure of YBa_2Cu_3O_7
We present an ab initio pseudopotential local density functional calculation
for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set.
We have overcome well-known difficulties in applying pseudopotential methods to
first-row elements, transition metals, and rare-earth materials by carefully
generating norm-conserving pseudopotentials with excellent transferability and
employing an extremely efficient iterative diagonalization scheme optimized for
our purpose. The self-consistent band structures, the total and site-projected
densities of states, the partial charges and their symmetry-decompositions, and
some characteristic charge densities near E_f are presented. We compare our
results with various existing (F)LAPW and (F)LMTO calculations and establish
that the ab initio pseudopotential method is competitive with other methods in
studying the electronic structure of such complicated materials as high-Tc
cuprates. [8 postscript files in uuencoded compressed form]Comment: 14 pages, RevTeX v3.0, 8 figures (appended in postscript file), SNUTP
94-8
Factors associated with benign multiple sclerosis in the New York State MS Consortium (NYSMSC)
Theory of structural response to macroscopic electric fields in ferroelectric systems
We have developed and implemented a formalism for computing the structural
response of a periodic insulating system to a homogeneous static electric field
within density-functional perturbation theory (DFPT). We consider the
thermodynamic potentials E(R,eta,e) and F(R,eta,e) whose minimization with
respect to the internal structural parameters R and unit cell strain eta yields
the equilibrium structure at fixed electric field e and polarization P,
respectively. First-order expansion of E(R,eta,e) in e leads to a useful
approximation in which R(P) and eta(P) can be obtained by simply minimizing the
zero-field internal energy with respect to structural coordinates subject to
the constraint of a fixed spontaneous polarization P. To facilitate this
minimization, we formulate a modified DFPT scheme such that the computed
derivatives of the polarization are consistent with the discretized form of the
Berry-phase expression. We then describe the application of this approach to
several problems associated with bulk and short-period superlattice structures
of ferroelectric materials such as BaTiO3 and PbTiO3. These include the effects
of compositionally broken inversion symmetry, the equilibrium structure for
high values of polarization, field-induced structural phase transitions, and
the lattice contributions to the linear and the non-linear dielectric
constants.Comment: 19 pages, with 15 postscript figures embedded. Uses REVTEX4 and epsf
macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/sai_pol/index.htm
The Tensor-Vector-Scalar theory and its cosmology
Over the last few decades, astronomers and cosmologists have accumulated vast
amounts of data clearly demonstrating that our current theories of fundamental
particles and of gravity are inadequate to explain the observed discrepancy
between the dynamics and the distribution of the visible matter in the
Universe. The Modified Newtonian Dynamics (MOND) proposal aims at solving the
problem by postulating that Newton's second law of motion is modified for
accelerations smaller than ~10^{-10}m/s^2. This simple amendment, has had
tremendous success in explaining galactic rotation curves. However, being
non-relativistic, it cannot make firm predictions for cosmology.
A relativistic theory called Tensor-Vector-Scalar (TeVeS) has been proposed
by Bekenstein building on earlier work of Sanders which has a MOND limit for
non-relativistic systems.
In this article I give a short introduction to TeVeS theory and focus on its
predictions for cosmology as well as some non-cosmological studies.Comment: 44 pages, topical review for Classical and Quantum Gravit
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