176 research outputs found
Molecular dynamics study of the fragmentation of silicon doped fullerenes
Tight binding molecular dynamics simulations, with a non orthogonal basis
set, are performed to study the fragmentation of carbon fullerenes doped with
up to six silicon atoms. Both substitutional and adsorbed cases are considered.
The fragmentation process is simulated starting from the equilibrium
configuration in each case and imposing a high initial temperature to the
atoms. Kinetic energy quickly converts into potential energy, so that the
system oscillates for some picoseconds and eventually breaks up. The most
probable first event for substituted fullerenes is the ejection of a C2
molecule, another very frequent event being that one Si atom goes to an
adsorbed position. Adsorbed Si clusters tend to desorb as a whole when they
have four or more atoms, while the smaller ones tend to dissociate and
sometimes interchange positions with the C atoms. These results are compared
with experimental information from mass abundance spectroscopy and the products
of photofragmentation.Comment: Seven two-column pages, six postscript figures. To be published in
Physical Review
Changes in Vegetation and Rainfall over West Africa during the Last Three Decades (1981-2010)
The decadal variability of rainfall and vegetation over West Africa have been studied over the last three decades, 1981-1990, 1991-2000 and 2001-2010 denoted as 1980s, 1990s and 2000s, respectively. Climate Research Unit (CRU) monthly precipitation and Normalized Difference Vegetation Index (NDVI) from the National Oceanic and Atmosphere Administration (NOAA), all covering the period 1981-2010 have been used. This study aimed to assess the changes in the land surface condition and the spatio-temporal distribution of rainfall over West Africa region. The relationship between rainfall and vegetation indices over this region was determined using Pearson’s correlation. Also, the decadal comparison between rainfall and NDVI over the region was based on the significant t-test and the Pearson’s correlation. Results showed that significant return to wet conditions is observed between decade 1980s and decade 1990s over West Africa, and also during decade 2000s with the exception of central Benin and the western Nigeria. Meanwhile, a regreening of the central Sahel and Sudano-Sahel regions is noted. From 1990s to 2000s, this regreening belt is located in the South and the coastal areas: the Guinea Coast, Sudano-Guinea and western Sahel regions. A northward displacement of this re-greening belt is also detected. Thus, a linear relationship occurs between rainfall and NDVI in the Sudanian savannah region, but it is not the case in the rest of West Africa. This may suggest that the re-growth of vegetation in the Sudanian savannah region may be linked to rainfall supplies. Therefore, re-greening over Sahel region in1990s is related to rainfall recovery. However, this re-greening was not sustained in the decade 2000s due to a slight decrease in rainfall
Generic Mechanism of Emergence of Amyloid Protofilaments from Disordered Oligomeric aggregates
The presence of oligomeric aggregates, which is often observed during the
process of amyloid formation, has recently attracted much attention since it
has been associated with neurodegenerative conditions such as Alzheimer's and
Parkinson's diseases. We provide a description of a sequence-indepedent
mechanism by which polypeptide chains aggregate by forming metastable
oligomeric intermediate states prior to converting into fibrillar structures.
Our results illustrate how the formation of ordered arrays of hydrogen bonds
drives the formation of beta-sheets within the disordered oligomeric aggregates
that form early under the effect of hydrophobic forces. Initially individual
beta-sheets form with random orientations, which subsequently tend to align
into protofilaments as their lengths increases. Our results suggest that
amyloid aggregation represents an example of the Ostwald step rule of first
order phase transitions by showing that ordered cross-beta structures emerge
preferentially from disordered compact dynamical intermediate assemblies.Comment: 14 pages, 4 figure
Supershells in Metal Clusters: Self-Consistent Calculations and their Semiclassical Interpretation
To understand the electronic shell- and supershell-structure in large metal
clusters we have performed self-consistent calculations in the homogeneous,
spherical jellium model for a variety of different materials. A scaling
analysis of the results reveals a surprisingly simple dependence of the
supershells on the jellium density. It is shown how this can be understood in
the framework of a periodic-orbit-expansion by analytically extending the
well-known semiclassical treatment of a spherical cavity to more realistic
potentials.Comment: 4 pages, revtex, 3 eps figures included, for additional information
see http://radix2.mpi-stuttgart.mpg.de/koch/Diss
Structure and Magnetism of well-defined cobalt nanoparticles embedded in a niobium matrix
Our recent studies on Co-clusters embedded in various matrices reveal that
the co-deposition technique (simultaneous deposition of two beams : one for the
pre-formed clusters and one for the matrix atoms) is a powerful tool to prepare
magnetic nanostructures with any couple of materials even though they are
miscible. We study, both sharply related, structure and magnetism of the Co/Nb
system. Because such a heterogeneous system needs to be described at different
scales, we used microscopic and macroscopic techniques but also local selective
absorption ones. We conclude that our clusters are 3 nm diameter f.c.c
truncated octahedrons with a pure cobalt core and a solid solution between Co
and Nb located at the interface which could be responsible for the magnetically
inactive monolayers we found. The use of a very diluted Co/Nb film, further
lithographed, would allow us to achieve a pattern of microsquid devices in view
to study the magnetic dynamics of a single-Co cluster.Comment: 7 TeX pages, 9 Postscript figures, detailed heading adde
Magnetic Anisotropy of a Single Cobalt Nanoparticle
Using a new microSQUID set-up, we investigate magnetic anisotropy in a single
1000-atoms cobalt cluster. This system opens new fields in the characterization
and the understanding of the origin of magnetic anisotropy in such
nanoparticles. For this purpose, we report three-dimensional switching field
measurements performed on a 3 nm cobalt cluster embedded in a niobium matrix.
We are able to separate the different magnetic anisotropy contributions and
evidence the dominating role of the cluster surface.Comment: 4 pages, 8 figure
A Condensation-Ordering Mechanism in Nanoparticle-Catalyzed Peptide Aggregation
Nanoparticles introduced in living cells are capable of strongly promoting
the aggregation of peptides and proteins. We use here molecular dynamics
simulations to characterise in detail the process by which nanoparticle
surfaces catalyse the self- assembly of peptides into fibrillar structures. The
simulation of a system of hundreds of peptides over the millisecond timescale
enables us to show that the mechanism of aggregation involves a first phase in
which small structurally disordered oligomers assemble onto the nanoparticle
and a second phase in which they evolve into highly ordered beta-sheets as
their size increases
Work functions, ionization potentials, and in-between: Scaling relations based on the image charge model
We revisit a model in which the ionization energy of a metal particle is
associated with the work done by the image charge force in moving the electron
from infinity to a small cut-off distance just outside the surface. We show
that this model can be compactly, and productively, employed to study the size
dependence of electron removal energies over the range encompassing bulk
surfaces, finite clusters, and individual atoms. It accounts in a
straightforward manner for the empirically known correlation between the atomic
ionization potential (IP) and the metal work function (WF), IP/WF2. We
formulate simple expressions for the model parameters, requiring only a single
property (the atomic polarizability or the nearest neighbor distance) as input.
Without any additional adjustable parameters, the model yields both the IP and
the WF within 10% for all metallic elements, as well as matches the size
evolution of the ionization potentials of finite metal clusters for a large
fraction of the experimental data. The parametrization takes advantage of a
remarkably constant numerical correlation between the nearest-neighbor distance
in a crystal, the cube root of the atomic polarizability, and the image force
cutoff length. The paper also includes an analytical derivation of the relation
of the outer radius of a cluster of close-packed spheres to its geometric
structure.Comment: Original submission: 8 pages with 7 figures incorporated in the text.
Revised submission (added one more paragraph about alloy work functions): 18
double spaced pages + 8 separate figures. Accepted for publication in PR
Periodic orbit theory for realistic cluster potentials: The leptodermous expansion
The formation of supershells observed in large metal clusters can be
qualitatively understood from a periodic-orbit-expansion for a spherical
cavity. To describe the changes in the supershell structure for different
materials, one has, however, to go beyond that simple model. We show how
periodic-orbit-expansions for realistic cluster potentials can be derived by
expanding only the classical radial action around the limiting case of a
spherical potential well. We give analytical results for the leptodermous
expansion of Woods-Saxon potentials and show that it describes the shift of the
supershells as the surface of a cluster potential gets softer. As a byproduct
of our work, we find that the electronic shell and supershell structure is not
affected by a lattice contraction, which might be present in small clusters.Comment: 15 pages RevTex, 11 eps figures, additional information at
http://www.mpi-stuttgart.mpg.de/docs/ANDERSEN/users/koch/Diss
Molecular Landscape of the Ribosome Pre-initiation Complex during mRNA Scanning: Structural Role for eIF3c and Its Control by eIF5
Citation: Obayashi, E., Luna, R. E., Nagata, T., Martin-Marcos, P., Hiraishi, H., Singh, C. R., . . . Asano, K. (2017). Molecular Landscape of the Ribosome Pre-initiation Complex during mRNA Scanning: Structural Role for eIF3c and Its Control by eIF5. Cell Reports, 18(11), 2651-2663. doi:10.1016/j.celrep.2017.02.052During eukaryotic translation initiation, eIF3 binds the solvent-accessible side of the 40S ribosome and recruits the gate-keeper protein eIF1 and eIF5 to the decoding center. This is largely mediated by the N-terminal domain (NTD) of eIF3c, which can be divided into three parts: 3c0, 3c1, and 3c2. The N-terminal part, 3c0, binds eIF5 strongly but only weakly to the ribosome-binding surface of eIF1, whereas 3c1 and 3c2 form a stoichiometric complex with eIF1. 3c1 contacts eIF1 through Arg-53 and Leu-96, while 3c2 faces 40S protein uS15/S13, to anchor eIF1 to the scanning pre-initiation complex (PIC). We propose that the 3c0:eIF1 interaction diminishes eIF1 binding to the 40S, whereas 3c0:eIF5 interaction stabilizes the scanning PIC by precluding this inhibitory interaction. Upon start codon recognition, interactions involving eIF5, and ultimately 3c0:eIF1 association, facilitate eIF1 release. Our results reveal intricate molecular interactions within the PIC, programmed for rapid scanning-arrest at the start codon
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