cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15151/esrf-es-657590608
title: Pressure dependence of the 3D CDW in VSe2

description: We propose to study the evolution of the charge density wave (CDW) under hydrostatic pressure up to 15 GPa in a canonical 3-dimensional (3D) CDW transition metal dichalcogenide, VSe2. We have previously observed that van der Waals interactions account for the prevention of the CDW formation at high temperature and its temperature dependence of the CDW is described by anharmonic effects. Here, we intend to track the pressure and temperature dependence of the elastic CDW peak in VSe2 and obtain the critical exponents as a function of pressure as the van der Waals forces get suppressed and the anharmonic effects induce the quantum melting of the charge density wave.
DOI: 10.6084/m9.figshare.19345484
title: Supplementary Material for: Potential for CCR9<sup>+</sup> IL-17<sup>+</sup> Regulatory T Cell as a Predictor of Early Necrotizing Enterocolitis

description: <b><i>Background:</i></b> Circulating CCR9<sup>+</sup> IL-17<sup>+</sup> regulatory T (Treg) cells and intestinal barrier biomarkers, such as trefoil factor 3 (TFF3), intestinal-fatty acid binding protein (I-FABP), and Zonulin, are associated with gastrointestinal inflammatory diseases. So far, it is still difficult for clinicians to predict early necrotizing enterocolitis (NEC). <b><i>Study Design:</i></b> This study included 13 patients with stage I NEC-like presentation (early NEC), 24 patients with one stage of II or III NEC (confirmed NEC), and 80 non-NEC and nonsepsis preterm infants (control group). Another 16 patients experienced at least two stages. We used flow cytometry to measure the frequency of CCR9<sup>+</sup> IL-17<sup>+</sup> Treg cells and enzyme-linked immunosorbent assay to measure TFF3, I-FABP, and Zonulin levels in the peripheral blood. <b><i>Results:</i></b> The demographic and clinical characteristics of patients were comparable. Compared with controls, CCR9<sup>+</sup> IL-17<sup>+</sup> Treg cells were markedly increased in early NEC and slightly increased in confirmed NEC; in contrast, plasma TFF3, I-FABP, and Zonulin concentrations were notably elevated in confirmed NEC and slightly elevated or not elevated in early NEC. Moreover, for patients who experienced at least two stages, dynamic monitoring of the above indicators also verified this. <b><i>Conclusions:</i></b> This study suggested that an elevated frequency of circulating CCR9<sup>+</sup> IL-17<sup>+</sup> Treg cells could be a predictor of intestinal inflammation in patients with early NEC.
DOI: 10.15151/esrf-es-659386196
title: Structural biology at Umea University

description: The BAG consists out of 7 groups that are heavily involved in macromolecular crystallography, as well as other structural biology techniques, at Umeå University, Sweden. We work on a diverse set of biological questions, ranging from understanding the structure and function of Gram-positive Type 4 Secretion Systems, mobile genetic elements in Staphylococcus aureus, DNA and RNA polymerases, effector protein in Type 6 Secretion Systems and transcriptional regulators.
DOI: 10.15151/esrf-es-643607464
title: The Israeli BAG

description: The BAG includes numerous principal investigators which are the majority of structural biologists in Israel. The scientific topics are diverse and so different that depicting them in a short Abstract is extremely difficult. In this context BAG members are studying the parameters that govern protein assemblage, structural impacts of signaling processes in different cascades, Thermodynamics of proteolytic reaction. In addition, we have the ribosome project and the design of unique antibiotics with specific functional interactions from the mycinamycins family and their resistance related mechanism compared with other macrolides and the photosystem and how it converts light into energy. The current events promote several Covid-19 related projects but BAG members are and have been involved and virus infection and inhibitory strategies including Hepatitis C virus, arthropod borne viruses (e.g .dengue, West Nile, Zika, Israel Turkey Meningoencephalitis), chikungunya virus and more.
DOI: 10.15151/esrf-es-645555071
title: BAG BARCELONA

description: BAG Barcelona is constituted by 9 groups that belong to the Institute of Molecular Biology Barcelona from the Spanish Research Council (IBMB-CSIC), the Institute for Research in Biomedicine (IRB), and the Research Institute from Hospital Santa Creu i Sant Pau (HSCSP-IR). The main subjects of research are protein/DBA complexes, molecular machines, compounds of viruses, and the molecular mechanisms of proteases and other enzymes. Our Scientific results strongly rely on the high quality data and excellent performance and support of ESRF macromolecular crystallography beamlines.
DOI: 10.15151/esrf-es-649171256
title: Structure of metalloproteins, membrane proteins, filamentous sarcomer proteins, and virus particles

description: Our work focusses on biological nitrogen fixation by Nitrogenase, on metalloenzymes and integral membrane proteins of bacterial and archaeal respiratory systems (Andrade/Einsle/Wohlwend), the working mechanism and regulation of medically relevant membrane proteins and complexes and their defects leading to pathologies (Hunte), bacterial antibiotic resistance factors and viral and bacterial proteins bound to their targets or inhibitors, and their interactions with glycans (Stehle), human S100 proteins involved in nutritional immunity, USP18 enforcing the endogenous antiviral interferon response, and the respiratory complex NQR of V. cholerae (Fritz), LDL lipoprotein particles with low resolution data collection and phasing to find envelopes of parts of membrane proteins escaping conventional methods (Baumstark/Lunin), and on multi-domain components of the sarcomeric filamentous protein titin and their binding to the E3 ubiquitin ligase MuRF1 and the central myosin rod-domain (Mayans).
DOI: 10.15151/esrf-es-658020858
title: Triblock polyurethanes with shape memory effect: in situ studies of combined crystallisation of two polyesters in single spherulite

description: The proposed experiment is aimed at studying the molecular mechanisms of shape memory in novel polyurethanes based on multiblock thermoplastic containing poly(1,4-butylene dicoldipnate) and poly(e-caprolactone) blocks. We are planning to perform time-resolved in-situ SAXS/WAXS experiments to address details of the spherulite formation with analysis of its local phase composition as a function of time and the thermal history. Our preliminary experiments on these promising materials for biomedical applications evidenced that two crystallizable polyesters demonstrate a combined effect on crystallization kinetics with ability to form two independent crystal phases. In the proposed experiment, the local distribution and thermal behavior of those phases in single spherulite will be monitored by micro-focus diffraction combined with nanocalorimetry.
DOI: 10.15151/esrf-es-658022426
title: Structural analysis of historical materials

description: This proposal aims at implementing a new access route to the ESRF structural analysis capacities for the Heritage Science community. The upgrade to the ESRF-EBS was the triggering element to propose a single block allocation group (BAG). After discussion with multiple interested research teams, it was decided to target two complementary analytical configurations at the ESRF: High angular resolution XRD (ID22) and High lateral resolution XRD (ID13). The combination of these two beamlines generates precious clues on the origin, processing and degradation of historical materials. The new analytical capacities of the EBS, combined with an optimized access route is expected to increase the output of the Cultural Heritage community, to reinforce a scientific network of expert users structured around the ESRF, and to initiate new European collaborations in Heritage Science.
DOI: 10.15151/esrf-es-661300113
title: Structural Biology of Macromolecules and Macromolecular complexes from India

description: Structural biology research groups located in India constitute the INDIA-BAG and will utilize MX, SAXS and CryoEM to study different biological macromolecules. Together, these groups address multiple pathways in animals, plants, bacteria and fungi. These studies will provide fundamental mechanistic insight regarding different processes critical for the survival and propagation of the relevant organism. Many groups in the BAG study proteins from pathogens to identify novel intervention points that can be the targeted with small molecule inhibitors to inhibit the growth of the corresponding infectious agents. There are more than 50 groups that are part of this BAG and the allocated beamtime will be available for over 500 young researchers. A brief description of all the research groups is provided in the global summary and a summary of the research contributions involving data collected at ESRF is provided in the last BAG report.
DOI: 10.15151/esrf-es-642972169
title: Structural Biology of Macromolecules and Macromolecular complexes from India

description: Structural biology research groups located in India constitute the INDIA-BAG and will utilize MX, SAXS and CryoEM to study different biological macromolecules. Together, these groups address multiple pathways in animals, plants, bacteria and fungi. These studies will provide fundamental mechanistic insight regarding different processes critical for the survival and propagation of the relevant organism. Many groups in the BAG study proteins from pathogens to identify novel intervention points that can be the targeted with small molecule inhibitors to inhibit the growth of the corresponding infectious agents. There are more than 50 groups that are part of this BAG and the allocated beamtime will be available for over 500 young researchers. A brief description of all the research groups is provided in the global summary and a summary of the research contributions involving data collected at ESRF is provided in the last BAG report.
DOI: 10.15151/esrf-es-644088203
title: Austrian Crystallographic Diffraction Consortium

description: This proposed Austrian Crystallographic Diffraction Consortium (ACDC) BAG is to support various macromolecular structural biology groups across Austria (totally 15 research groups at 8 institutions in 5 cities). We employ mainly the technique of X-ray crystallography to characterize macromolecular biological complexes. Approval of this BAG will be absolutely essential for researchers in all these groups to carry out their structural studies on various health-related subjects, which are targeted at characterizing large molecular assemblies or proteins currently under-represented in the PDB, including membrane proteins. Corresponding high-resolution diffraction data are only obtainable through the use of synchrotron radiation sources. Thus regular synchrotron access is highly desirable to maintain a competitive advantage in our individual research fields.
DOI: 10.15151/esrf-es-660852256
title: Full structural study of Chinese lead-barium glasses from Han Dynasty (202 BC – 220 AD)

description: In collaboration with Key Laboratory for Cultural Heritage Study & Conservation of Northwest University, China, we want to determine the crystalline composition and gain insights into non-crystalline phases through pair distribution function analysis of a representative set of Chinese lead-barium glasses produced during the Han Dynasty. The few Chinese studies and our preliminary results seem to indicate that the crystalline phases are rather in small quantity in theses glasses. In addition, XRD-lab indicates the presence of non-crystalline lead oxide clusters or nanocrystals, which could play a significant role in the glass opacification. Previous studies have shown that barium is implicated in the process of glass opacification but we believed that lead could also be involved. An analyse of the crystalline content through the Rietveld method combined with a PDF study will provide valuable data concerning the actual crystalline composition and the local structure of vitreous phase
DOI: 10.15151/esrf-es-660853408
title: Russian BAG for Xtallography and BioSAXS

description: The BAG gathers together teams from various research institutes of Russian federation, including Moscow institute of physics and technology, Bach institute of biochemistry, Institute of protein research, Joint institute for nuclear research, Institute of crystallography and others. The BAG continuously remains open for new members. Among main targets are membrane proteins (including GPCRs, retinal proteins), fluorescent proteins, CYPs, etc.
DOI: 10.15151/esrf-es-644530890
title: The Iberian cryoEM community BAG

description: The Iberian cryoEM BAG is a large consortium (&gt; 30 groups) composed of Portuguese and Spanish groups working in biologically relevant problems including disease-related metabolic enzymes, antibiotic resistance, DNA replication and DNA maintenance, protein synthesis, virus structure and mechanisms, and macromolecular complexes involved in the control of key cellular processes like protein folding and degradation.
DOI: 10.15151/esrf-es-656097298
title: In-situ observation of crack coalescence during stress assisted grain boundary oxidation in Ni base superalloy 718 (InnovaXN13)

description: 718 alloy is the most used Ni base superalloy in industry due to its high manufacturability and high resistance in extreme conditions. However, when subjected to very high stress, it is reported that this alloy can suffer from embrittlement by a Stress Assisted Grain Boundary Oxidation (SAGBO) mechanism at high temperature. In this proposal we will focus on the kinetics of the rate limiting crack coalescence stage of this damage mechanism and study its sensitivity to microstructural parameters such grain size, texture and precipitation state of the material. For this end, we will perform time-lapse observations of crack coalescence under load at 650 C, using phase contrast tomography. The initial and final 3D grain structure of the samples will be characterized by DCT. Digital volume correlation will be used to quantify the deformation of the material and results will be compared to crystal plasticity and phase-field simulations on the digital twin of the sample volume.
DOI: 10.15151/esrf-es-644493931
title: Structural Biology at EMBL Grenoble, IBS-CIBB and IAB

description: The proposals covers a broad range of structural biology projects related to pathogen biology, host-pathogen interactions, RNA biology and structure-based drug development that are carried out by PIs at EMBL Grenoble, IBS-CIBB and IAB. The proposers have long-standing experience in the use, as well as the development of beam lines for macromolecular crystallography and have participated in successive BAG applications over the years, mostly at the ESRF but also at other synchrotrons (e.g. Soleil, Petra III, Diamond, SLS).
DOI: 10.15151/esrf-es-737165482
title: P and S K-edge XANES in soils and microspectroscopy in rock-soil interfaces previously analysed by nanoSIMS

description: Samples from a fertilization experiment will be analyzed in bulk on the first day for P and S K-edge XANES and on the second day a resin embeded sample will be analysed to yield microspectroscopic data to be combined with nanoSIMS on the weathering sequence of these P containing rocks.
DOI: 10.15151/esrf-es-741737016
title: Inhouse research

description: Large scale structural organization in a variety of colloidal systems will be explored.
DOI: 10.15151/esrf-es-659386496
title: 3D characterization of internal fatigue cracks initiation and propagation in a Ti alloy during gigacycle fatigue

description: When submitted to a very large number of mechanical cycles (~ 1e9 cycles) at very low load levels, structural components generally fail because of the apparition of internal fatigue cracks. Experimental data on their growth rate is scarce but X-ray tomography appears to be the adequate technique to detect their initiation and to follow their propagation in metals. For that reason, a new in situ ultrasonic fatigue machine has been developed to detect and monitor the evolution of internal cracks in a cast-aluminum thanks to X-ray microtomography and infrared thermography. However, because of the material large grain size, the observed fatigue cracks possessed complex 3D shapes which were extremely challenging to model. Consequently, because this type of experiment remains the only one that can provide reliable experimental data on internal fatigue crack propagation, this proposal aims at using the same setup on Ti alloy specimens with a larger grain size to obtain smoother crack fronts.
DOI: 10.6084/m9.figshare.19345478
title: Figure_dataset

description: Dataset for the publication " 3D DEM modeling on mechanical weakening of gas hydrate-bearing sandy sediments during hydrate dissociation"<br>
DOI: 10.15151/esrf-es-659390756
title: Determining the Structural Behaviour of Potassium at Unprecedented Compressions

description: Even at a modest pressure of 100 GPa we have seen 6-fold compression in potassium (K) and rubidium (Rb), and above 300 GPa we expect 10-fold compression to be achieved. Such extreme compression ratios result in significant atomic core-valence overlap causing fundamental distortions in the electron band structure and exotic phases. We propose to investigate these structures in K to 500 GPa using both conventional and toroidal diamond anvil cells. The unprecedented brightness of the new ID27 beamline makes this experiment possible for the first time.
DOI: 10.15151/esrf-es-659393071
title: Combined scattering contrast imaging of catalyst pellets under operando conditions to understand Mn promotion in Co/TiO2 Fischer Tropsch cat

description: A study of a series of Mn-doped, TiO2-supported Co Fischer-Tropsch catalysts have shown surprising selectivity towards alcohols. Previous XRD-CT experiments conducted provided some insight into the progression of the cobalt phases during reduction and reaction at various doping levels, however the Mn phases were not observable due to their high dispersion. Observing these catalysts under operando conditions (Fischer-Tropsch reaction at 20 bar gas (barg)) via combined μ-XRD-CT/μ-PDF-CT with a spatial resolution ~ 1 μm will provide valuable understanding into the Mn (and Co) species present during catalysis, and so provide insight into the cause of the observed selectivity changes.
DOI: 10.15151/esrf-es-689404798
title: Crystalline Hybrid Materials for the Treatment of Osteoporosis

description: A new family of Coordination Polymers (CPs) / Metal-Organic Frameworks MOFs) has been prepared from the self-assembly between alkaline earth metals (e.g., Ca2+, Mg2+ and Sr2+) with different bisphosphonate drugs used for the treatment of osteoporosis, namely alendronate, pamidronate and risedronate (Figure 1).These materials have been used as potential multi-deliverable system for the osteoporosis treatment. Different experimental conditions, e.g. hydrothermal, one-pot and microwave-assisted synthesis, allowed us to isolate a series of new materials. Most of these compounds have been isolated as single-crystals and some as microcrystalline powders. Most of them are composed of thin elongated needles, and our in-house diffractometers have not been effective in the elucidation of their crystal structures.
DOI: 10.15151/esrf-es-741742785
title: RIXS on Ce Kondo lattices

description: RIXS on Ce Kondo lattices
DOI: 10.15151/esrf-es-657036815
title: Dynamic structure formation of particles and lipids at the oil/water interface

description: We recently established the molecular scale in situ investigation of competitive adsorption of lipids and nanoparticles at liquid/liquid interfaces using specular synchrotron X-ray reflectivity at the P08 beamline of DESY, which allowed us to challenge the paradigm that nanoparticles irreversibly adsorb to liquid interfaces. We now want to perform grazing incidence small angle X-ray scattering experiments that will enable us to monitor lateral structure formation at the interface. The results will solidify our theoretical description of multicomponent emulsion systems, which we want to tailor regarding the type of particle coverage on emulsion droplets, giving rise to a deeper understanding of emulsion formation and of the processes in which complex emulsions are used. These findings are of general relevance for applications dealing with complex emulsion systems that can be found in food, cosmetic or pharmaceutical formulations, water remediation or oil recovery.
DOI: 10.15151/esrf-es-705434760
title: Characterization of a novel industrial cracking catalyst for oil refinery via near-field ptychographic X-ray Computed Tomography

description: Unlike the classical fluid catalytic cracking, our novel ACM-101 catalyst is used in a multizone fluidized bed reactor for the direct cracking of crude oil, eliminating the preliminary distillation and hydrotreating steps. ZrO2 is incorporated to prevent coke formation during cracking, leading to durable catalytic performance while enhancing the yield of light olefins. Due to the complex multicomponent microstructure, X-ray nano-imaging is needed to characterize their microstructure. We propose to apply near-field PXCT to provide a high-resolution microscopic view of the microstructure of our ACM-101 catalyst particles for the first time. This will help: (i) understand the textural transformations during the catalytic process and catalyst deactivation during direct conversion of untreated crude oil to light olefins; (ii) identify the localizations of coke deposits; and (iv) understand how the cracking process can be accelerated, which can optimize their scale-up manufacturing process.
DOI: 10.15151/esrf-es-656086199
title: Assessment of Vanadium speciation in the marine sponge Oscarella

description: Very high concentrations of Vanadium (V)(up to 3 wt%) were reported for the first time in the Mediterranean homoscleromorph sponges Oscarella lobularis and Oscarella Tuberculata used as bioindicators of metallic contamination in the Marseille Bay area. This unexpected discovery raises a lot of questions regarding bioaccumulation and bioconcentration mechanisms as well as the physiological role of V in these sponges. Here we propose to investigate V speciation using X-ray absorption spectroscopy at the V K-edge to explore bioaccumulation mechanisms. In particular, redox state of V will be studied since it has been shown to control its bioaccumulation in other marine organisms such as ascidians. Finally, at longer term, the comprehension of V bioconcentration mechanisms may open unique opportunities for developing biomimetic approach for the selective extraction of V from secondary sources.
DOI: 10.15151/esrf-es-656086442
title: Operando spectroscopy meets artificial intelligence: online structural analysis of active sites under industrially relevant harsh conditions

description: This proposal establishes an industrially relevant methodology for operando characterization of homogeneous and heterogeneous reactions under harsh conditions in gas and liquid phases currently unavailable for regular users. The scientific cases will be based on two classes of novel catalytic systems: Ru-mediated defunctionalization of polyols to olefins and alkenylation of arenes via direct C-H activation over single-site Pd-catalysts. Initially, a spectral database of well-defined Pd and Ru compounds will be collected and used as a training set for machine learning. Then, we will step by step increase the complexity of experimental conditions from currently available cells to a reactor that can withstand up to 250°C and 50 bar, with the possibility to sample the gas phase and carefully dose liquid reactants. Finally, the ML-based system will be implemented and tested allowing for online evaluation of structural and catalytic data and automated refining of the reaction conditions.