1,611 research outputs found
Weak and strong electronic correlations in Fe superconductors
In this chapter the strength of electronic correlations in the normal phase
of Fe-superconductors is discussed. It will be shown that the agreement between
a wealth of experiments and DFT+DMFT or similar approaches supports a scenario
in which strongly-correlated and weakly-correlated electrons coexist in the
conduction bands of these materials. I will then reverse-engineer the realistic
calculations and justify this scenario in terms of simpler behaviors easily
interpreted through model results. All pieces come together to show that Hund's
coupling, besides being responsible for the electronic correlations even in
absence of a strong Coulomb repulsion is also the origin of a subtle emergent
behavior: orbital decoupling. Indeed Hund's exchange decouples the charge
excitations in the different Iron orbitals involved in the conduction bands
thus causing an independent tuning of the degree of electronic correlation in
each one of them. The latter becomes sensitive almost only to the offset of the
orbital population from half-filling, where a Mott insulating state is
invariably realized at these interaction strengths. Depending on the difference
in orbital population a different 'Mottness' affects each orbital, and thus
reflects in the conduction bands and in the Fermi surfaces depending on the
orbital content.Comment: Book Chapte
Competition of crystal field splitting and Hund's rule coupling in two-orbital magnetic metal-insulator transitions
Competition of crystal field splitting and Hund's rule coupling in magnetic
metal-insulator transitions of half-filled two-orbital Hubbard model is
investigated by multi-orbital slave-boson mean field theory. We show that with
the increase of Coulomb correlation, the system firstly transits from a
paramagnetic (PM) metal to a {\it N\'{e}el} antiferromagnetic (AFM) Mott
insulator, or a nonmagnetic orbital insulator, depending on the competition of
crystal field splitting and the Hund's rule coupling. The different AFM Mott
insulator, PM metal and orbital insulating phase are none, partially and fully
orbital polarized, respectively. For a small and a finite crystal
field, the orbital insulator is robust. Although the system is nonmagnetic, the
phase boundary of the orbital insulator transition obviously shifts to the
small regime after the magnetic correlations is taken into account. These
results demonstrate that large crystal field splitting favors the formation of
the orbital insulating phase, while large Hund's rule coupling tends to destroy
it, driving the low-spin to high-spin transition.Comment: 4 pages, 4 figure
The Magic Number Problem for Subregular Language Families
We investigate the magic number problem, that is, the question whether there
exists a minimal n-state nondeterministic finite automaton (NFA) whose
equivalent minimal deterministic finite automaton (DFA) has alpha states, for
all n and alpha satisfying n less or equal to alpha less or equal to exp(2,n).
A number alpha not satisfying this condition is called a magic number (for n).
It was shown in [11] that no magic numbers exist for general regular languages,
while in [5] trivial and non-trivial magic numbers for unary regular languages
were identified. We obtain similar results for automata accepting subregular
languages like, for example, combinational languages, star-free, prefix-,
suffix-, and infix-closed languages, and prefix-, suffix-, and infix-free
languages, showing that there are only trivial magic numbers, when they exist.
For finite languages we obtain some partial results showing that certain
numbers are non-magic.Comment: In Proceedings DCFS 2010, arXiv:1008.127
In cellulo serial crystallography of alcohol oxidase crystals inside yeast cells
The possibility of using femtosecond pulses from an X-ray free-electron laser to collect diffraction data from protein crystals formed in their native cellular organelle has been explored. X-ray diffraction of submicrometre-sized alcohol oxidase crystals formed in peroxisomes within cells of genetically modified variants of the methylotrophic yeast Hansenula polymorpha is reported and characterized. The observations are supported by synchrotron radiation-based powder diffraction data and electron microscopy. Based on these findings, the concept of in cellulo serial crystallography on protein targets imported into yeast peroxisomes without the need for protein purification as a requirement for subsequent crystallization is outlined
Identification of a 1-deoxy-D-xylulose-5-phosphate synthase (DXS) mutant with improved crystallographic properties
In this report, we describe a truncated Deinococcus radiodurans 1-deoxy-D-xylulose-5-phosphate synthase (DXS) protein that retains enzymatic activity, while slowing protein degradation and showing
improved crystallization properties. With modern drug-design approaches relying heavily on the
elucidation of atomic interactions of potential new drugs with their targets, the need for co-crystal
structures with the compounds of interest is high. DXS itself is a promising drug target, as it catalyzes
the first reaction in the 2-C-methyl-D-erythritol 4-phosphate (MEP)-pathway for the biosynthesis of the
universal precursors of terpenes, which are essential secondary metabolites. In contrast to many bacteria
and pathogens, which employ the MEP pathway, mammals use the distinct mevalonate-pathway for the
biosynthesis of these precursors, which makes all enzymes of the MEP-pathway potential new targets for
the development of anti-infectives. However, crystallization of DXS has proven to be challenging: while
the first X-ray structures from Escherichia coli and D. radiodurans were solved in 2004, since then only
two additions have been made in 2019 that were obtained under anoxic conditions. The presented site of
truncation can potentially also be transferred to other homologues, opening up the possibility for the
determination of crystal structures from pathogenic species, which until now could not be crystallized.
This manuscript also provides a further example that truncation of a variable region of a protein can lead
to improved structural data
First crystal structures of 1-deoxy-D-xylulose 5-phosphate synthase (DXPS) from Mycobacterium tuberculosis indicate a distinct mechanism of intermediate stabilization
The development of drug resistance by Mycobacterium tuberculosis and other pathogenic bacteria emphasizes the need for new antibiotics. Unlike animals, most bacteria synthesize isoprenoid precursors through the MEP pathway. 1-Deoxy-D-xylulose 5-phosphate synthase (DXPS) catalyzes the first reaction of the MEP pathway and is an attractive target for the development of new antibiotics. We report here the successful use of a loop truncation to crystallize and solve the first DXPS structures of a pathogen, namely M. tuberculosis (MtDXPS). The main difference found to other DXPS structures is in the active site where a highly coordinated water was found, showing a new mechanism for the enamine-intermediate stabilization. Unlike other DXPS structures, a "fork-like" motif could be identified in the enamine structure, using a different residue for the interaction with the cofactor, potentially leading to a decrease in the stability of the intermediate. In addition, electron density suggesting a phosphate group could be found close to the active site, provides new evidence for the D-GAP binding site. These results provide the opportunity to improve or develop new inhibitors specific for MtDXPS through structure-based drug design
First crystal structures of 1-deoxy-D-xylulose 5-phosphate synthase (DXPS) from Mycobacterium tuberculosis indicate a distinct mechanism of intermediate stabilization
The development of drug resistance by Mycobacterium tuberculosis and other pathogenic bacteria
emphasizes the need for new antibiotics. Unlike animals, most bacteria synthesize isoprenoid
precursors through the MEP pathway. 1-Deoxy-d-xylulose 5-phosphate synthase (DXPS) catalyzes the
frst reaction of the MEP pathway and is an attractive target for the development of new antibiotics.
We report here the successful use of a loop truncation to crystallize and solve the frst DXPS structures
of a pathogen, namely M. tuberculosis (MtDXPS). The main diference found to other DXPS structures
is in the active site where a highly coordinated water was found, showing a new mechanism for
the enamine-intermediate stabilization. Unlike other DXPS structures, a “fork-like” motif could be
identifed in the enamine structure, using a diferent residue for the interaction with the cofactor,
potentially leading to a decrease in the stability of the intermediate. In addition, electron density
suggesting a phosphate group could be found close to the active site, provides new evidence for
the D-GAP binding site. These results provide the opportunity to improve or develop new inhibitors
specifc for MtDXPS through structure-based drug design
Higher-order assemblies of oligomeric cargo receptor complexes form the membrane scaffold of the Cvt vesicle
Selective autophagy is the mechanism by which large cargos are specifically sequestered for degradation. The structural details of cargo and receptor assembly giving rise to autophagic vesicles remain to be elucidated. We utilize the yeast cytoplasm-to-vacuole targeting (Cvt) pathway, a prototype of selective autophagy, together with a multi-scale analysis approach to study the molecular structure of Cvt vesicles. We report the oligomeric nature of the major Cvt cargo Ape1 with a combined 2.8 Å X-ray and negative stain EM structure, as well as the secondary cargo Ams1 with a 6.3 Å cryo-EM structure. We show that the major dodecameric cargo prApe1 exhibits a tendency to form higher-order chain structures that are broken upon interaction with the receptor Atg19 in vitro The stoichiometry of these cargo-receptor complexes is key to maintaining the size of the Cvt aggregate in vivo Using correlative light and electron microscopy, we further visualize key stages of Cvt vesicle biogenesis. Our findings suggest that Atg19 interaction limits Ape1 aggregate size while serving as a vehicle for vacuolar delivery of tetrameric Ams1
First laser ions at the CERN-MEDICIS facility
The CERN-MEDICIS facility aims to produce emerging medical radionuclides for the theranostics approach in nuclear medicine with mass separation of ion beams. To enhance the radioisotope yield and purity of collected samples, the resonance ionization laser ion source MELISSA was constructed, and provided the first laser ions at the facility in 2019. Several operational tests were accomplished to investigate its performance in preparation for the upcoming production of terbium radioisotopes, which are of particular interest for medical applications. © 2020, The Author(s).KU LeuvenHorizon 2020: 642889 MEDICIS-PROMED05P12UMCIA, 05P15UMCIAOpen Access funding provided by Projekt DEAL. We would like to acknowledge the help and assistance from the whole MEDICIS collaboration; from CERN-ISOLDE Technical and Physical groups. This research project has been supported by a Marie Skłodowska-Curie Innovative Training Network Fellowship of the European Commission’s Horizon 2020 Programme under contract number 642889 MEDICIS-PROMED; by the German Federal Ministry of Education and Research under the consecutive projects 05P12UMCIA and 05P15UMCIA; by the Research Foundation Flanders FWO (Belgium) and by a KU Leuven START grant
Measurement of the cross-section and charge asymmetry of bosons produced in proton-proton collisions at TeV with the ATLAS detector
This paper presents measurements of the and cross-sections and the associated charge asymmetry as a
function of the absolute pseudorapidity of the decay muon. The data were
collected in proton--proton collisions at a centre-of-mass energy of 8 TeV with
the ATLAS experiment at the LHC and correspond to a total integrated luminosity
of 20.2~\mbox{fb^{-1}}. The precision of the cross-section measurements
varies between 0.8% to 1.5% as a function of the pseudorapidity, excluding the
1.9% uncertainty on the integrated luminosity. The charge asymmetry is measured
with an uncertainty between 0.002 and 0.003. The results are compared with
predictions based on next-to-next-to-leading-order calculations with various
parton distribution functions and have the sensitivity to discriminate between
them.Comment: 38 pages in total, author list starting page 22, 5 figures, 4 tables,
submitted to EPJC. All figures including auxiliary figures are available at
https://atlas.web.cern.ch/Atlas/GROUPS/PHYSICS/PAPERS/STDM-2017-13
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