15,267 research outputs found
Automated Identification and Classification of Stereochemistry: Chirality and Double Bond Stereoisomerism
Stereoisomers have the same molecular formula and the same atom connectivity
and their existence can be related to the presence of different
three-dimensional arrangements. Stereoisomerism is of great importance in many
different fields since the molecular properties and biological effects of the
stereoisomers are often significantly different. Most drugs for example, are
often composed of a single stereoisomer of a compound, and while one of them
may have therapeutic effects on the body, another may be toxic. A challenging
task is the automatic detection of stereoisomers using line input
specifications such as SMILES or InChI since it requires information about
group theory (to distinguish stereoisomers using mathematical information about
its symmetry), topology and geometry of the molecule. There are several
software packages that include modules to handle stereochemistry, especially
the ones to name a chemical structure and/or view, edit and generate chemical
structure diagrams. However, there is a lack of software capable of
automatically analyzing a molecule represented as a graph and generate a
classification of the type of isomerism present in a given atom or bond.
Considering the importance of stereoisomerism when comparing chemical
structures, this report describes a computer program for analyzing and
processing steric information contained in a chemical structure represented as
a molecular graph and providing as output a binary classification of the isomer
type based on the recommended conventions. Due to the complexity of the
underlying issue, specification of stereochemical information is currently
limited to explicit stereochemistry and to the two most common types of
stereochemistry caused by asymmetry around carbon atoms: chiral atom and double
bond. A Webtool to automatically identify and classify stereochemistry is
available at http://nams.lasige.di.fc.ul.pt/tools.ph
Disc Clearing of Young Stellar Objects: Evidence for Fast Inside-out Dispersal
The time-scale over which and the modality by which young stellar objects
(YSOs) disperse their circumstellar discs dramatically influences the eventual
formation and evolution of planetary systems. By means of extensive radiative
transfer (RT) modelling, we have developed a new set of diagnostic diagrams in
the infrared colour-colour plane (K-[24] vs. K-[8]), to aid with the
classification of the evolutionary stage of YSOs from photometric observations.
Our diagrams allow the differentiation of sources with unevolved (primordial)
discs from those evolving according to different clearing scenarios (e.g.
homologous depletion vs. inside-out dispersal), as well as from sources that
have already lost their disc. Classification of over 1500 sources in 15 nearby
star-forming regions reveals that approximately 39 % of the sources lie in the
primordial disc region, whereas between 31 % and 32 % disperse from the
inside-out and up to 22 % of the sources have already lost their disc. Less
than 2 % of the objects in our sample lie in the homogeneous draining regime.
Time-scales for the transition phase are estimated to be typically a few 10^5
years independent of stellar mass. Therefore, regardless of spectral type, we
conclude that currently available infrared photometric surveys point to fast
(of order 10 % of the global disc lifetime) inside-out clearing as the
preferred mode of disc dispersal.Comment: 31 pages, 21 figures, 6 tables, accepted for publication in MNRA
Sensitivity of ATLAS to FCNC single top quark production
The anomalous production of single top quarks via flavour-changing neutral currents (FCNCs), u(c)+g -> t, is studied using the ATLAS detector at the Large Hadron Collider. Detector simulation is done using the fast simulation package ATLFAST. A number of important systematic effects have been addressed. Based on a cut-based analysis, we shows that, with 10 fb-1, ATLAS can observe such top FCNC interactions with 5 sigma significance if the anomalous coupling strengths are k_ug/Lambda=k_cg/Lambda >= 0.0120 (sys.) TeV-1, or equivalently Br(t->ug)+Br(t->cg) >= 2.64 (sys.) x 10^{-4}$. In terms of production cross section, such a discovery requires at least 13.7 pb of anomalous single top quark production. With this level of sensitivity, ATLAS will be able to test some models of new physics
Prevalence of Campylobacterin chickens from different production systems
info:eu-repo/semantics/draf
Scalar and Spinor Particles in the Spacetime of a Domain Wall in String Theory
We consider scalar and spinor particles in the spacetime of a domain wall in
the context of low energy effective string theories, such as the generalized
scalar-tensor gravity theories. This class of theories allows for an arbitrary
coupling of the wall and the (gravitational) scalar field. First, we derive the
metric of a wall in the weak-field approximation and we show that it depends on
the wall's surface energy density and on two post-Newtonian parameters. Then,
we solve the Klein-Gordon and the Dirac equations in this spacetime. We obtain
the spectrum of energy eigenvalues and the current density in the scalar and
spinor cases, respectively. We show that these quantities, except in the case
of the energy spectrum for a massless spinor particle, depend on the parameters
that characterize the scalar-tensor domain wall.Comment: LATEX file, 21 pages, revised version to appear in Phys. Rev.
Mesofauna do solo em floresta secundária e em cultivos do cupuaçuzeiro e do guaranazeiro no município de Belém-Pará.
bitstream/item/59302/1/CPATU-ComTec77.pd
Caracterização físico-hídrica de latossolo amarelo da região de Capitão Poço, Pará.
bitstream/item/42255/1/Boletim-Pesquisa-133-CPATU.pd
Mesenteric panniculitis
A 68 years old male patient presented with recurrent abdominal pain and with a palpable mas
Linear Theory of Electron-Plasma Waves at Arbitrary Collisionality
The dynamics of electron-plasma waves are described at arbitrary
collisionality by considering the full Coulomb collision operator. The
description is based on a Hermite-Laguerre decomposition of the velocity
dependence of the electron distribution function. The damping rate, frequency,
and eigenmode spectrum of electron-plasma waves are found as functions of the
collision frequency and wavelength. A comparison is made between the
collisionless Landau damping limit, the Lenard-Bernstein and Dougherty
collision operators, and the electron-ion collision operator, finding large
deviations in the damping rates and eigenmode spectra. A purely damped entropy
mode, characteristic of a plasma where pitch-angle scattering effects are
dominant with respect to collisionless effects, is shown to emerge numerically,
and its dispersion relation is analytically derived. It is shown that such a
mode is absent when simplified collision operators are used, and that
like-particle collisions strongly influence the damping rate of the entropy
mode.Comment: 23 pages, 10 figures, accepted for publication on Journal of Plasma
Physic
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