bluuebunny/crossref_metadata_2025_split huggingface dataset:
Photoinduced bond oscillations in ironpentacarbonyl give delayed synchronous bursts of carbonmonoxide release
Authors: Banerjee Ambar , Coates Michael R. , Kowalewski Markus , Wikmark Hampus , Jay Raphael M. , Wernet Philippe , Odelius Michael 
Published: March 2022

AbstractEarly excited state dynamics in the photodissociation of transition metal carbonyls determines the chemical nature of short-lived catalytically active reaction intermediates. However, time-resolved experiments have not yet revealed mechanistic details in the sub-picosecond regime. Hence, in this study the photoexcitation of ironpentacarbonyl Fe(CO)5 is simulated with semi-classical excited state molecular dynamics. We find that the bright metal-to-ligand charge-transfer (MLCT) transition induces synchronous Fe-C oscillations in the trigonal bipyramidal complex leading to periodically reoccurring release of predominantly axial CO. Metaphorically the photoactivated Fe(CO)5 acts as a CO geyser, as a result of dynamics in the potential energy landscape of the axial Fe-C distances and non-adiabatic transitions between manifolds of bound MLCT and dissociative metal-centered (MC) excited states. The predominant release of axial CO ligands and delayed release of equatorial CO ligands are explained in a unified mechanism based on the σ*(Fe-C) anti-bonding character of the receiving orbital in the dissociative MC states.
Al13− and B@Al12− superatoms on a molecularly decorated substrate
Authors: Shibuta Masahiro , Inoue Tomoya , Kamoshida Toshiaki , Eguchi Toyoaki , Nakajima Atsushi 
Published: March 2022

AbstractAluminum nanoclusters (Aln NCs), particularly Al13− (n = 13), exhibit superatomic behavior with interplay between electron shell closure and geometrical packing in an anionic state. To fabricate superatom (SA) assemblies, substrates decorated with organic molecules can facilitate the optimization of cluster–surface interactions, because the molecularly local interactions for SAs govern the electronic properties via molecular complexation. In this study, Aln NCs are soft-landed on organic substrates pre-deposited with n-type fullerene (C60) and p-type hexa-tert-butyl-hexa-peri-hexabenzocoronene (HB-HBC, C66H66), and the electronic states of Aln are characterized by X-ray photoelectron spectroscopy and chemical oxidative measurements. On the C60 substrate, Aln is fixed to be cationic but highly oxidative; however, on the HB-HBC substrate, they are stably fixed as anionic Aln− without any oxidations. The results reveal that the careful selection of organic molecules controls the design of assembled materials containing both Al13− and boron-doped B@Al12− SAs through optimizing the cluster–surface interactions.
Selection rules in symmetry-broken systems by symmetries in synthetic dimensions
Authors: Tzur Matan Even , Neufeld Ofer , Bordo Eliyahu , Fleischer Avner , Cohen Oren 
Published: March 2022

AbstractSelection rules are often considered a hallmark of symmetry. Here, we employ symmetry-breaking degrees of freedom as synthetic dimensions to demonstrate that symmetry-broken systems systematically exhibit a specific class of symmetries and selection rules. These selection rules constrain the scaling of a system’s observables (non-perturbatively) as it transitions from symmetric to symmetry-broken. Specifically, we drive bi-elliptical high harmonic generation (HHG), and observe that the scaling of the HHG spectrum with the pump’s ellipticities is constrained by selection rules corresponding to symmetries in synthetic dimensions. We then show the generality of this phenomenon by analyzing periodically-driven (Floquet) systems subject to two driving fields, tabulating the resulting synthetic symmetries for (2 + 1)D Floquet groups, and deriving the corresponding selection rules for high harmonic generation (HHG) and other phenomena. The presented class of symmetries and selection rules opens routes for ultrafast spectroscopy of phonon-polarization, spin-orbit coupling, symmetry-protected dark bands, and more.
Tough, stable and self-healing luminescent perovskite-polymer matrix applicable to all harsh aquatic environments
Authors: Liu Yuncong , Chen Tao , Jin Zhekai , Li Mengxue , Zhang Dongdong , Duan Lian , Zhao Zhiguo , Wang Chao 
Published: March 2022

AbstractGelatinous underwater invertebrates such as jellyfish have organs that are transparent, luminescent and self-healing, which allow the creatures to navigate, camouflage themselves and, indeed, survive in aquatic environments. Artificial luminescent materials that can mimic such functionality can be used to develop aquatic wearable/stretchable displays and water-resistant devices. Here, a luminescent composite that is simultaneously transparent, tough and can autonomously self-heal in both dry and wet conditions is reported. A tough, self-healable fluorine elastomer with dipole–dipole interactions is synthesized as the polymer matrix. It exhibits excellent compatibility with metal halide perovskite quantum dots. The composite possesses a toughness of 19 MJ m−3, maximum strain of 1300% and capability to autonomously self-heal underwater. Notably, the material can withstand extremely harsh aqueous conditions, such as highly salty, acidic (pH = 1) and basic (pH = 13) environment for more than several months with almost no decay in mechanical performance or optical properties.
High-resolution population estimation using household survey data and building footprints
Authors: Boo Gianluca , Darin Edith , Leasure Douglas R. , Dooley Claire A. , Chamberlain Heather R. , Lázár Attila N. , Tschirhart Kevin , Sinai Cyrus , Hoff Nicole A. , Fuller Trevon , Musene Kamy , Batumbo Arly , Rimoin Anne W. , Tatem Andrew J. 
Published: March 2022

AbstractThe national census is an essential data source to support decision-making in many areas of public interest. However, this data may become outdated during the intercensal period, which can stretch up to several decades. In this study, we develop a Bayesian hierarchical model leveraging recent household surveys and building footprints to produce up-to-date population estimates. We estimate population totals and age and sex breakdowns with associated uncertainty measures within grid cells of approximately 100 m in five provinces of the Democratic Republic of the Congo, a country where the last census was completed in 1984. The model exhibits a very good fit, with anR2value of 0.79 for out-of-sample predictions of population totals at the microcensus-cluster level and 1.00 for age and sex proportions at the province level. This work confirms the benefits of combining household surveys and building footprints for high-resolution population estimation in countries with outdated censuses.
Multi-arm RNA junctions encoding molecular logic unconstrained by input sequence for versatile cell-free diagnostics
Authors: Ma Duo , Li Yuexin , Wu Kaiyue , Yan Zhaoqing , Tang Anli A. , Chaudhary Soma , Ticktin Zachary M. , Alcantar-Fernandez Jonathan , Moreno-Camacho José L. , Campos-Romero Abraham , Green Alexander A. 
Published: March 2022

AbstractApplications of RNA-based molecular logic have been hampered by sequence constraints imposed on the input and output of the circuits. Here we show that the sequence constraints can be substantially reduced by appropriately encoded multi-arm junctions of single-stranded RNA structures. To conditionally activate RNA translation, we integrated multi-arm junctions, self-assembled upstream of a regulated gene and designed to unfold sequentially in response to different RNA inputs, with motifs of loop-initiated RNA activators that function independently of the sequence of the input RNAs and that reduce interference with the output gene. We used the integrated RNA system and sequence-independent input RNAs to execute two-input and three-input OR and AND logic in Escherichia coli, and designed paper-based cell-free colourimetric assays that accurately identified two human immunodeficiency virus (HIV) subtypes (by executing OR logic) in amplified synthetic HIV RNA as well as severe acute respiratory syndrome coronavirus-2 (via two-input AND logic) in amplified RNA from saliva samples. The sequence-independent molecular logic enabled by the integration of multi-arm junction RNAs with motifs for loop-initiated RNA activators may be broadly applicable in biotechnology.
Long-read genome sequencing of bread wheat facilitates disease resistance gene cloning
Authors: Athiyannan Naveenkumar , Abrouk Michael , Boshoff Willem H. P. , Cauet Stéphane , Rodde Nathalie , Kudrna David , Mohammed Nahed , Bettgenhaeuser Jan , Botha Kirsty S. , Derman Shannon S. , Wing Rod A. , Prins Renée , Krattinger Simon G. 
Published: March 2022

AbstractThe cloning of agronomically important genes from large, complex crop genomes remains challenging. Here we generate a 14.7 gigabase chromosome-scale assembly of the South African bread wheat (Triticum aestivum) cultivar Kariega by combining high-fidelity long reads, optical mapping and chromosome conformation capture. The resulting assembly is an order of magnitude more contiguous than previous wheat assemblies. Kariega shows durable resistance to the devastating fungal stripe rust disease1. We identified the race-specific disease resistance geneYr27, which encodes an intracellular immune receptor, to be a major contributor to this resistance.Yr27is allelic to the leaf rust resistance geneLr13; the Yr27 and Lr13 proteins show 97% sequence identity2,3. Our results demonstrate the feasibility of generating chromosome-scale wheat assemblies to clone genes, and exemplify that highly similar alleles of a single-copy gene can confer resistance to different pathogens, which might provide a basis for engineeringYr27alleles with multiple recognition specificities in the future.
Pancreatic islet cryopreservation by vitrification achieves high viability, function, recovery and clinical scalability for transplantation
Authors: Zhan Li , Rao Joseph Sushil , Sethia Nikhil , Slama Michael Q. , Han Zonghu , Tobolt Diane , Etheridge Michael , Peterson Quinn P. , Dutcher Cari S. , Bischof John C. , Finger Erik B. 
Published: March 2022

AbstractPancreatic islet transplantation can cure diabetes but requires accessible, high-quality islets in sufficient quantities. Cryopreservation could solve islet supply chain challenges by enabling quality-controlled banking and pooling of donor islets. Unfortunately, cryopreservation has not succeeded in this objective, as it must simultaneously provide high recovery, viability, function and scalability. Here, we achieve this goal in mouse, porcine, human and human stem cell (SC)-derived beta cell (SC-beta) islets by comprehensive optimization of cryoprotectant agent (CPA) composition, CPA loading and unloading conditions and methods for vitrification and rewarming (VR). Post-VR islet viability, relative to control, was 90.5% for mouse, 92.1% for SC-beta, 87.2% for porcine and 87.4% for human islets, and it remained unchanged for at least 9 months of cryogenic storage. VR islets had normal macroscopic, microscopic, and ultrastructural morphology. Mitochondrial membrane potential and adenosine triphosphate (ATP) levels were slightly reduced, but all other measures of cellular respiration, including oxygen consumption rate (OCR) to produce ATP, were unchanged. VR islets had normal glucose-stimulated insulin secretion (GSIS) function in vitro and in vivo. Porcine and SC-beta islets made insulin in xenotransplant models, and mouse islets tested in a marginal mass syngeneic transplant model cured diabetes in 92% of recipients within 24–48 h after transplant. Excellent glycemic control was seen for 150 days. Finally, our approach processed 2,500 islets with >95% islets recovery at >89% post-thaw viability and can readily be scaled up for higher throughput. These results suggest that cryopreservation can now be used to supply needed islets for improved transplantation outcomes that cure diabetes.
Single-cell transcriptomics reveals a distinct developmental state of KMT2A-rearranged infant B-cell acute lymphoblastic leukemia
Authors: Khabirova Eleonora , Jardine Laura , Coorens Tim H. H. , Webb Simone , Treger Taryn D. , Engelbert Justin , Porter Tarryn , Prigmore Elena , Collord Grace , Piapi Alice , Teichmann Sarah A. , Inglott Sarah , Williams Owen , Heidenreich Olaf , Young Matthew D. , Straathof Karin , Bomken Simon , Bartram Jack , Haniffa Muzlifah , Behjati Sam 
Published: March 2022

AbstractKMT2A-rearranged infant ALL is an aggressive childhood leukemia with poor prognosis. Here, we investigated the developmental state of KMT2A-rearranged infant B-cell acute lymphoblastic leukemia (B-ALL) using bulk messenger RNA (mRNA) meta-analysis and examination of single lymphoblast transcriptomes against a developing bone marrow reference. KMT2A-rearranged infant B-ALL was uniquely dominated by an early lymphocyte precursor (ELP) state, whereas less adverse NUTM1-rearranged infant ALL demonstrated signals of later developing B cells, in line with most other childhood B-ALLs. We compared infant lymphoblasts with ELP cells and revealed that the cancer harbored hybrid myeloid–lymphoid features, including nonphysiological antigen combinations potentially targetable to achieve cancer specificity. We validated surface coexpression of exemplar combinations by flow cytometry. Through analysis of shared mutations in separate leukemias from a child with infant KMT2A-rearranged B-ALL relapsing as AML, we established that KMT2A rearrangement occurred in very early development, before hematopoietic specification, emphasizing that cell of origin cannot be inferred from the transcriptional state.
The MHC class I MICA gene is a histocompatibility antigen in kidney transplantation
Authors: Carapito Raphael , Aouadi Ismail , Verniquet Martin , Untrau Meiggie , Pichot Angélique , Beaudrey Thomas , Bassand Xavier , Meyer Sébastien , Faucher Loic , Posson Juliane , Morlon Aurore , Kotova Irina , Delbos Florent , Walencik Alexandre , Aarnink Alice , Kennel Anne , Suberbielle Caroline , Taupin Jean-Luc , Matern Benedict M. , Spierings Eric , Congy-Jolivet Nicolas , Essaydi Arnaud , Perrin Peggy , Blancher Antoine , Charron Dominique , Cereb Nezih , Maumy-Bertrand Myriam , Bertrand Frédéric , Garrigue Valérie , Pernin Vincent , Weekers Laurent , Naesens Maarten , Kamar Nassim , Legendre Christophe , Glotz Denis , Caillard Sophie , Ladrière Marc , Giral Magali , Anglicheau Dany , Süsal Caner , Bahram Seiamak 
Published: March 2022

AbstractThe identity of histocompatibility loci, besides human leukocyte antigen (HLA), remains elusive. The major histocompatibility complex (MHC) class I MICA gene is a candidate histocompatibility locus. Here, we investigate its role in a French multicenter cohort of 1,356 kidney transplants. MICA mismatches were associated with decreased graft survival (hazard ratio (HR), 2.12; 95% confidence interval (CI): 1.45–3.11; P < 0.001). Both before and after transplantation anti-MICA donor-specific antibodies (DSA) were strongly associated with increased antibody-mediated rejection (ABMR) (HR, 3.79; 95% CI: 1.94–7.39; P < 0.001; HR, 9.92; 95% CI: 7.43–13.20; P < 0.001, respectively). This effect was synergetic with that of anti-HLA DSA before and after transplantation (HR, 25.68; 95% CI: 3.31–199.41; P = 0.002; HR, 82.67; 95% CI: 33.67–202.97; P < 0.001, respectively). De novo-developed anti-MICA DSA were the most harmful because they were also associated with reduced graft survival (HR, 1.29; 95% CI: 1.05–1.58; P = 0.014). Finally, the damaging effect of anti-MICA DSA on graft survival was confirmed in an independent cohort of 168 patients with ABMR (HR, 1.71; 95% CI: 1.02–2.86; P = 0.041). In conclusion, assessment of MICA matching and immunization for the identification of patients at high risk for transplant rejection and loss is warranted.
COVID-19 and resilience of healthcare systems in ten countries
Authors: Arsenault Catherine , Gage Anna , Kim Min Kyung , Kapoor Neena R. , Akweongo Patricia , Amponsah Freddie , Aryal Amit , Asai Daisuke , Awoonor-Williams John Koku , Ayele Wondimu , Bedregal Paula , Doubova Svetlana V. , Dulal Mahesh , Gadeka Dominic Dormenyo , Gordon-Strachan Georgiana , Mariam Damen Haile , Hensman Dilipkumar , Joseph Jean Paul , Kaewkamjornchai Phanuwich , Eshetu Munir Kassa , Gelaw Solomon Kassahun , Kubota Shogo , Leerapan Borwornsom , Margozzini Paula , Mebratie Anagaw Derseh , Mehata Suresh , Moshabela Mosa , Mthethwa Londiwe , Nega Adiam , Oh Juhwan , Park Sookyung , Passi-Solar Álvaro , Pérez-Cuevas Ricardo , Phengsavanh Alongkhone , Reddy Tarylee , Rittiphairoj Thanitsara , Sapag Jaime C. , Thermidor Roody , Tlou Boikhutso , Valenzuela Guiñez Francisco , Bauhoff Sebastian , Kruk Margaret E. 
Published: March 2022

AbstractDeclines in health service use during the Coronavirus Disease 2019 (COVID-19) pandemic could have important effects on population health. In this study, we used an interrupted time series design to assess the immediate effect of the pandemic on 31 health services in two low-income (Ethiopia and Haiti), six middle-income﻿ (Ghana, Lao People’s Democratic Republic, Mexico, Nepal, South Africa and Thailand) and high-income (Chile and South Korea) countries. Despite efforts to maintain health services, disruptions of varying magnitude and duration were found in every country, with no clear patterns by country income group or pandemic intensity. Disruptions in health services often preceded COVID-19 waves. Cancer screenings, TB screening and detection and HIV testing were most affected (26–96% declines). Total outpatient visits declined by 9–40% at national levels and remained lower than predicted by the end of 2020. Maternal health services were disrupted in approximately half of the countries, with declines ranging from 5% to 33%. Child vaccinations were disrupted for shorter periods, but we estimate that catch-up campaigns might not have reached all children missed. By contrast, provision of antiretrovirals for HIV was not affected. By the end of 2020, substantial disruptions remained in half of the countries. Preliminary data for 2021 indicate that disruptions likely persisted. Although a portion of the declines observed might result from decreased needs during lockdowns (from fewer infectious illnesses or injuries), a larger share likely reflects a shortfall of health system resilience. Countries must plan to compensate for missed healthcare during the current pandemic and invest in strategies for better health system resilience for future emergencies.
Towards an efficient validation of dynamical whole-brain models
Authors: Wischnewski Kevin J. , Eickhoff Simon B. , Jirsa Viktor K. , Popovych Oleksandr V. 
Published: March 2022

AbstractSimulating the resting-state brain dynamics via mathematical whole-brain models requires an optimal selection of parameters, which determine the model’s capability to replicate empirical data. Since the parameter optimization via a grid search (GS) becomes unfeasible for high-dimensional models, we evaluate several alternative approaches to maximize the correspondence between simulated and empirical functional connectivity. A dense GS serves as a benchmark to assess the performance of four optimization schemes: Nelder-Mead Algorithm (NMA), Particle Swarm Optimization (PSO), Covariance Matrix Adaptation Evolution Strategy (CMAES) and Bayesian Optimization (BO). To compare them, we employ an ensemble of coupled phase oscillators built upon individual empirical structural connectivity of 105 healthy subjects. We determine optimal model parameters from two- and three-dimensional parameter spaces and show that the overall fitting quality of the tested methods can compete with the GS. There are, however, marked differences in the required computational resources and stability properties, which we also investigate before proposing CMAES and BO as efficient alternatives to a high-dimensional GS. For the three-dimensional case, these methods generated similar results as the GS, but within less than 6% of the computation time. Our results contribute to an efficient validation of models for personalized simulations of brain dynamics.
A novel hybrid peptide composed of LfcinB6 and KR-12-a4 with enhanced antimicrobial, anti-inflammatory and anti-biofilm activities
Authors: Ajish Chelladurai , Yang Sungtae , Kumar S. Dinesh , Kim Eun Young , Min Hye Jung , Lee Chul Won , Shin Sung-Heui , Shin Song Yub 
Published: March 2022

AbstractHybridizing two known antimicrobial peptides (AMPs) is a simple and effective strategy for designing antimicrobial agents with enhanced cell selectivity against bacterial cells. Here, we generated a hybrid peptide Lf-KR in which LfcinB6 and KR-12-a4 were linked with a Pro hinge to obtain a novel AMP with potent antimicrobial, anti-inflammatory, and anti-biofilm activities. Lf-KR exerted superior cell selectivity for bacterial cells over sheep red blood cells. Lf-KR showed broad-spectrum antimicrobial activities (MIC: 4–8 μM) against tested 12 bacterial strains and retained its antimicrobial activity in the presence of salts at physiological concentrations. Membrane depolarization and dye leakage assays showed that the enhanced antimicrobial activity of Lf-KR was due to increased permeabilization and depolarization of microbial membranes. Lf-KR significantly inhibited the expression and production of pro-inflammatory cytokines (nitric oxide and tumor necrosis factor‐α) in LPS-stimulated mouse macrophage RAW264.7 cells. In addition, Lf-KR showed a powerful eradication effect on preformed multidrug-resistant Pseudomonas aeruginosa (MDRPA) biofilms. We confirmed using confocal laser scanning microscopy that a large portion of the preformed MDRPA biofilm structure was perturbed by the addition of Lf-KR. Collectively, our results suggest that Lf-KR can be an antimicrobial, anti-inflammatory, and anti-biofilm candidate as a pharmaceutical agent.
Improved anti-biofouling resistances using novel nanocelluloses/cellulose acetate extracted from rice straw based membranes for water desalination
Authors: Morsy Ashraf , Mahmoud Amira S. , Soliman Aya , Ibrahim Hesham , Fadl Eman 
Published: March 2022

AbstractCellulose and Nanocellulose acetate (NCA) have attractive novel properties like excellent mechanical properties, rich hydroxyl groups for modification, and natural properties with environmental friendliness. Cellulose was extracted from rice straw wastes as an extra value, then it had been further transformed into NCA using the acidic hydrolysis technique. The structural, crystalline, morphological, were characterized by Fourier transform infrared spectroscopy (FTIR), Proton nuclear magnetic resonance (1HNMR), X-ray diffraction (XRD), Scanning microscopy, respectively. The particle size of the Nanocellulose extracted from rice straw was about 22 nm with a spherical shape. Development membranes were prepared with different concentrations of NCA to improve the performance and the anti-biofouling properties of cellulose acetate reverse osmosis (RO) membranes using a phase inversion technique. The structural of membranes were characterized by FTIR, water contact angle measurements, while the anti-biofouling properties were studied by static protein adsorption. The results indicated the development membrane features a lower contact angle accomplished with exhibits pore-forming ability and enhanced hydrophilicity of prepared membrane, furthermore the development cellulose acetate reverse osmosis (CA-RO) membranes with 40:60% RNCA:CA produced a salt rejection of 97.4% and a water flux of 2.2 L/m2 h. the development membrane have resists effectively protein adsorption and microbial growth showed from the results of Static protein adsorption.