309 research outputs found
Improved chemical text mining of patents using infinite dictionaries, translation and automatic spelling correction
Lattice Distortions Around a Tl+ Impurity in NaI:Tl+ and CsI:Tl+ Scintillators. An Ab Initio Study Involving Large Active Clusters
Ab initio Perturbed Ion cluster-in-the-lattice calculations of the impurity
centers NaI:Tl+ and CsI:Tl+ are pressented. We study several active clusters of
increasing complexity and show that the lattice relaxation around the Tl+
impurity implies the concerted movement of several shells of neighbors. The
results also reveal the importance of considering a set of ions that can
respond to the geometrical displacements of the inner shells by adapting
selfconsistently their wave functions. Comparison with other calculations
involving comparatively small active clusters serves to assert the significance
of our conclusions. Contact with experiment is made by calculating absorption
energies. These are in excellent agreement with the experimental data for the
most realistic active clusters considered.Comment: 7 pages plus 6 postscript figures, LaTeX. Submmited to Phys, Rev.
Ab Initio Calculation of the Lattice Distortions induced by Substitutional Ag- and Cu- Impurities in Alkali Halide Crystals
An ab initio study of the doping of alkali halide crystals (AX: A = Li, Na,
K, Rb; X = F, Cl, Br, I) by ns2 anions (Ag- and Cu-) is presented. Large active
clusters with 179 ions embedded in the surrounding crystalline lattice are
considered in order to describe properly the lattice relaxation induced by the
introduction of substitutional impurities. In all the cases considered, the
lattice distortions imply the concerted movement of several shells of
neighbors. The shell displacements are smaller for the smaller anion Cu-, as
expected. The study of the family of rock-salt alkali halides (excepting CsF)
allows us to extract trends that might be useful at a predictive level in the
study of other impurity systems. Those trends are presented and discussed in
terms of simple geometric arguments.Comment: LaTeX file. 8 pages, 3 EPS pictures. New version contains
calculations of the energy of formation of the defects with model clusters of
different size
Islands of change vs. islands of disaster: Managing pigs and birds in the Anthropocene of the North Atlantic
The offshore islands of the North Atlantic were among some of the last settled places on earth, with humans reaching the Faroes and Iceland in the late Iron Age and Viking period. While older accounts emphasizing deforestation and soil erosion have presented this story of island colonization as yet another social–ecological disaster, recent archaeological and paleoenvironmental research combined with environmental history, environmental humanities, and bioscience is providing a more complex understanding of long-term human ecodynamics in these northern islands. An ongoing interdisciplinary investigation of the management of domestic pigs and wild bird populations in Faroes and Iceland is presented as an example of sustained resource management using local and traditional knowledge to create structures for successful wild fowl management on the millennial scale
Ein Beitrag zur klinischen Diagnostik des ektopischen ACTH-Syndroms
Es wird über einen Fall von ektopischem ACTH-Syndrom mit Hypercortizismus und hypokaliämischer Alkalose bei einem metastasierten Pankreas-Carcinom berichtet. Das Fehlen einer Differenz zwischen den ACTH-Spiegeln im Plasma aus dem Bulbus cranialis venae jugularis und aus der Vena femoralis unterstützte die Annahme einer nicht hypophysären Herkunft der erhöhten ACTH-Spiegel.A case of ectopic ACTH syndrome is reported presenting with hypercorticism and pronounced hypokalemic alkalosis in a woman aged 55 y. with metastatic cancer of the pancreas. The failure to show a significant difference of plasma ACTH-levels from bulbus superior venae jugularis resp. femoral vein supported the clinical assumption of non pituitary origin of elevated plasma ACTH
Real-Time PyMOL Visualization for Rosetta and PyRosetta
Computational structure prediction and design of proteins and protein-protein complexes have long been inaccessible to those not directly involved in the field. A key missing component has been the ability to visualize the progress of calculations to better understand them. Rosetta is one simulation suite that would benefit from a robust real-time visualization solution. Several tools exist for the sole purpose of visualizing biomolecules; one of the most popular tools, PyMOL (Schrödinger), is a powerful, highly extensible, user friendly, and attractive package. Integrating Rosetta and PyMOL directly has many technical and logistical obstacles inhibiting usage. To circumvent these issues, we developed a novel solution based on transmitting biomolecular structure and energy information via UDP sockets. Rosetta and PyMOL run as separate processes, thereby avoiding many technical obstacles while visualizing information on-demand in real-time. When Rosetta detects changes in the structure of a protein, new coordinates are sent over a UDP network socket to a PyMOL instance running a UDP socket listener. PyMOL then interprets and displays the molecule. This implementation also allows remote execution of Rosetta. When combined with PyRosetta, this visualization solution provides an interactive environment for protein structure prediction and design
Mass spectrometric characterization of glycosylation of hepatitis C virus E2 envelope glycoprotein reveals extended microheterogeneity of N-glycans
On the need for an international effort to capture, share and use crystallization screening data
Development of an ontology for the description of crystallization experiments and results is proposed
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