4,049 research outputs found
Ground state properties of heavy alkali halides
We extend previous work on alkali halides by calculations for the heavy-atom
species RbF, RbCl, LiBr, NaBr, KBr, RbBr, LiI, NaI, KI, and RbI. Relativistic
effects are included by means of energy-consistent pseudopotentials,
correlations are treated at the coupled-cluster level. A striking deficiency of
the Hartree-Fock approach are lattice constants deviating by up to 7.5 % from
experimental values which is reduced to a maximum error of 2.4 % by taking into
account electron correlation. Besides, we provide ab-initio data for in-crystal
polarizabilities and van der Waals coefficients.Comment: accepted by Phys. Rev.
CD21-Positive Follicular Dendritic Cells A Possible Source of PrP\u3csup\u3eSc\u3c/sup\u3e in Lymph Node Macrophages of Scrapie-Infected Sheep
Natural sheep scrapie is a prion disease characterized by the accumulation of PrPSc in brain and lymphoid tissues. Previous studies suggested that lymph node macrophages and follicular dendritic cells (FDC) accumulate PrPSc. In this study, lymph nodes were analyzed for the presence of PrPSc and macrophage or FDC markers using dual immunohistochemistry. A monoclonal antibody (mAb) to the C-terminus of PrP reacted with CD172a+ macrophages and CD21+ FDC processes in secondary follicles. However, a PrP N-terminus- specific mAb reacted with CD21+ FDC processes but not CD172a+ macrophages in secondary follicles. Neither the PrP N-terminus nor C-terminus-specific mAb reacted with CD172a+ macrophages in the medulla. These results indicate that lymph node follicular macrophages acquire PrPSc by phagocytosis of CD21+ FDC processes. The results also suggest that follicular macrophages have proteases that process full-length PrPSc to N-terminally truncated PrPSc
CD21-Positive Follicular Dendritic Cells A Possible Source of PrP\u3csup\u3eSc\u3c/sup\u3e in Lymph Node Macrophages of Scrapie-Infected Sheep
Natural sheep scrapie is a prion disease characterized by the accumulation of PrPSc in brain and lymphoid tissues. Previous studies suggested that lymph node macrophages and follicular dendritic cells (FDC) accumulate PrPSc. In this study, lymph nodes were analyzed for the presence of PrPSc and macrophage or FDC markers using dual immunohistochemistry. A monoclonal antibody (mAb) to the C-terminus of PrP reacted with CD172a+ macrophages and CD21+ FDC processes in secondary follicles. However, a PrP N-terminus- specific mAb reacted with CD21+ FDC processes but not CD172a+ macrophages in secondary follicles. Neither the PrP N-terminus nor C-terminus-specific mAb reacted with CD172a+ macrophages in the medulla. These results indicate that lymph node follicular macrophages acquire PrPSc by phagocytosis of CD21+ FDC processes. The results also suggest that follicular macrophages have proteases that process full-length PrPSc to N-terminally truncated PrPSc
Biospectroscopy of Nanodiamond-Induced Alterations in Conformation of Intra- and Extracellular Proteins: A Nanoscale IR Study
The toxicity of nanomaterials raises major concerns because of the impact that nanomaterials may have on health,
which remains poorly understood. We need to explore the fate of individual nanoparticles in cells at nano and molecular levels to
establish their safety. Conformational changes in secondary protein structures are one of the main indicators of impaired biological
function and hence, the ability to identify these changes at a nanoscale level offers unique insights into the nanotoxicity of materials.
Here, we used nanoscale infrared spectroscopy and demonstrated for the first time that nanodiamonds induced alterations in
both extra- and intracellular secondary protein structures, leading to the formation of antiparallel β-sheet, β-turns, intermolecular β-
sheet and aggregation of proteins. These conformational changes of the protein structure may result in the loss of functionality of
proteins and in turn lead to adverse effects
Cohesive properties of alkali halides
We calculate cohesive properties of LiF, NaF, KF, LiCl, NaCl, and KCl with
ab-initio quantum chemical methods. The coupled-cluster approach is used to
correct the Hartree-Fock crystal results for correlations and to systematically
improve cohesive energies, lattice constants and bulk moduli. After inclusion
of correlations, we recover 95-98 % of the total cohesive energies. The lattice
constants deviate from experiment by at most 1.1 %, bulk moduli by at most 8 %.
We also find good agreement for spectroscopic properties of the corresponding
diatomic molecules.Comment: LaTeX, 10 pages, 1 figure, accepted by Phys. Rev.
Correlation effects in MgO and CaO: Cohesive energies and lattice constants
A recently proposed computational scheme based on local increments has been
applied to the calculation of correlation contributions to the cohesive energy
of the CaO crystal. Using ab-initio quantum chemical methods for evaluating
individual increments, we obtain 80% of the difference between the experimental
and Hartree-Fock cohesive energies. Lattice constants corrected for correlation
effects deviate by less than 1% from experimental values, in the case of MgO
and CaO.Comment: LaTeX, 4 figure
Oxidation of primary amines to ketones
A simple method for the oxidn. of primary amines to the corresponding ketones in the presence of both moisture and air is described. Treatment of an amine with benzoyl peroxide in the presence of Cs2CO3, followed by warming of the hydroxylamine product to 50-70° leads directly to the ketone. The method is shown to be effective for both benzylic and aliph. substrates. [on SciFinder(R)
Influence of electron correlations on ground-state properties of III-V semiconductors
Lattice constants and bulk moduli of eleven cubic III-V semiconductors are
calculated using an ab initio scheme. Correlation contributions of the valence
electrons, in particular, are determined using increments for localized bonds
and for pairs and triples of such bonds; individual increments, in turn, are
evaluated using the coupled cluster approach with single and double
excitations. Core-valence correlation is taken into account by means of a core
polarization potential. Combining the results at the correlated level with
corresponding Hartree-Fock data, we obtain lattice constants which agree with
experiment within an average error of -0.2%; bulk moduli are accurate to +4%.
We discuss in detail the influence of the various correlation contributions on
lattice constants and bulk moduli.Comment: 4 pages, Latex, no figures, Phys. Rev. B, accepte
Cohesive energies of cubic III-V semiconductors
Cohesive energies for twelve cubic III-V semiconductors with zincblende
structure have been determined using an ab-initio scheme. Correlation
contributions, in particular, have been evaluated using the coupled-cluster
approach with single and double excitations (CCSD). This was done by means of
increments obtained for localized bond orbitals and for pairs and triples of
such bonds. Combining these results with corresponding Hartree-Fock data, we
recover about 92 \% of the experimental cohesive energies.Comment: 16 pages, 1 figure, late
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