bluuebunny/crossref_metadata_2025_split huggingface dataset:
Leveraging genomics and phenomics to accelerate improvement in mungbean: A case study in how to go from GWAS to selection
Authors: Fumia Nathan , Nair Ramakrishnan , Lin Ya‐Ping , Lee Cheng‐Ruei , Chen Hung‐Wei , von Wettberg Eric Bishop , Kantar Michael , Schafleitner Roland 
Published: December 2023

AbstractGrown on 7 million ha, mungbean is a warm‐season grain legume with regional importance in parts of Asia and Africa. Under forecasted climate change, due to its tolerance to drought and heat, the short crop duration, and its nutritional properties, mungbean could serve to fill an important need for human diets. However, selection of accessions becomes difficult where plant and consumer market variation is large. We performed selection on genebank accessions, specifically the mini‐core collection at the World Vegetable Center, for yield and yield component traits. Our selection index uses refined accuracy by leveraging genomics, phenomics, and genotype‐by‐environment interactions. Best linear unbiased prediction (BLUP) is used to predict the genotypic effects of the 292 mini‐core accessions toward seed yield based on genomic relationships formed from ∼200,000 SNPs. We expanded BLUP analysis to predict phenotypic effects based on the phenomic relationships formed from ∼75,000 measurements from three‐dimensional multispectral data. While this method is restricted to a single environment, our multi‐environment trials across eight countries and 4 years serve to quantify the genotype‐by‐environment effect. K‐fold cross‐validation finds predictive ability to vary by methods but to be related to the narrow‐sense heritability of the yield component trait. Our weighted rank sum index (WRSI) linearly combines yield component traits to proxy yield within our single environment phenomics trial by first ranking genomic and/or phenomic BLUPs, then weighting by predictive accuracy from the cross‐validated model, and then summing the component weighted ranks for each accession. Selections were made from the predicted random effects in each location, identifying three accessions overlapping across both methodologies: PI 369787 (VI001339A‐G) and EG‐MD‐6D (VI000380A‐G) from the Philippines, and PI 363534 (VI003220A‐G) from India.
FRAGSITE2: A structure and fragment‐based approach for virtual ligand screening
Authors: Zhou Hongyi , Skolnick Jeffrey 
Published: December 2023

AbstractProtein function annotation and drug discovery often involve finding small molecule binders. In the early stages of drug discovery, virtual ligand screening (VLS) is frequently applied to identify possible hits before experimental testing. While our recent ligand homology modeling (LHM)‐machine learning VLS method FRAGSITE outperformed approaches that combined traditional docking to generate protein–ligand poses and deep learning scoring functions to rank ligands, a more robust approach that could identify a more diverse set of binding ligands is needed. Here, we describe FRAGSITE2 that shows significant improvement on protein targets lacking known small molecule binders and no confident LHM identified template ligands when benchmarked on two commonly used VLS datasets: For both the DUD‐E set and DEKOIS2.0 set and ligands having a Tanimoto coefficient (TC) < 0.7 to the template ligands, the 1% enrichment factor (EF1%) of FRAGSITE2 is significantly better than those for FINDSITEcomb2.0, an earlier LHM algorithm. For the DUD‐E set, FRAGSITE2 also shows better ROC enrichment factor and AUPR (area under the precision‐recall curve) than the deep learning DenseFS scoring function. Comparison with the RF‐score‐VS on the 76 target subset of DEKOIS2.0 and a TC < 0.99 to training DUD‐E ligands, FRAGSITE2 has double the EF1%. Its boosted tree regression method provides for more robust performance than a deep learning multiple layer perceptron method. When compared with the pretrained language model for protein target features, FRAGSITE2 also shows much better performance. Thus, FRAGSITE2 is a promising approach that can discover novel hits for protein targets. FRAGSITE2's web service is freely available to academic users at http://sites.gatech.edu/cssb/FRAGSITE2.
On physical analysis of entropy measures for sodium oxide via statistical models
Authors: Zhen Wang , Hussain Mazhar , Kamran Siddiqui Muhammad , Javed Sana , Khalid Sadia , Amin Naima 
Published: December 2023

AbstractThis study delves into a comprehensive physical analysis of entropy measures applied to sodium oxide . A key idea in information theory and thermodynamics, entropy is essential to comprehending the stability of a system. The study clarifies the intricate relationships and physical properties of by combining theoretical analysis with statistical methods, providing important knowledge for material design and industrial operations. In a chemical graph, atoms are shown by vertices while their bonding are illustrated by edges. Sodium oxide is a major contributor to manufacture glass, it also has potential applications in sequestration, transparent materials, biomedical devices and nano grating glass. A topological index is a relationship between the molecular graph and its topology. We have computed various graph entropies based on different topological indices of chemical graph of sodium oxide. Further we have integrated these graph entropies with distinct thermodynamical measures of sodium oxide by developing mathematical models between both quantities. We have developed these mathematical frameworks in MATLAB. All the models are selected relying on the least mean squared error or sum of squared error.
Approximating the properties of some chemical solvents by two‐dimensional molecular descriptors
Authors: Mahboob Abid , Waheed Rasheed Muhammad , Hanif Iqra , Siddique Imran 
Published: December 2023

AbstractThe selection and design of suitable chemical solvents are essential in numerous industrial and laboratory processes. To facilitate this task, the use of molecular descriptors has gained significant attention in recent years. Chemical solvents constitute around 80 percent of all chemicals used in major chemical processes, particularly fine chemical manufacture. Solvents are the most vital materials used in every industry. Two‐dimensional (2D) molecular descriptors, which are derived from the structural representation of chemical compounds, offer a computationally efficient way to approximate various properties of solvents. The graph descriptors are already used to examine many chemical structures; however, they are not used to analyze the structures of various solvents. Water is the most important solvent required for the maintenance of life, and life on Earth would be unimaginable without it. We try to examine various solvents using degree‐based additive topological indices because solvents are extensively used. In this article, we investigated the important physical and chemical characteristics of 68 solvents using zagreb indices: the inverse sum index, the hyper zagreb index, the forgotten index, and the sum connectivity index. We calculate the correlation between experimental and estimated values of chemical solvents to demonstrate the significance of this research.
Why do companies participate in climate change‐related initiatives? Theoretical and empirical analyses of motivations for Japanese companies
Authors: Shimizu Satoshi , Goto Mika 
Published: December 2023

AbstractThe 2015 Paris Agreement accelerated the trend toward international decarbonization. Climate change initiatives, such as Science Based Targets, Renewable Energy 100%, and Task Force on Climate‐related Financial Disclosure are rapidly gaining attention as mechanisms that encourage voluntary efforts by companies to limit emissions. However, participation in these initiatives creates a conflict with the pursuit of short‐term profits. Understanding the firms' motivation for initiative participation contributes to the realization of sustainable development. This study empirically examines the motivations for large‐scale Japanese firms to participate in climate change initiatives. For this purpose, first, we update the conventional model of corporate motivations for taking environmental actions to fit the contemporary context. We then quantify individual firms' motivations based on various data and conduct regression analyses to identify the factors contributing to the firms' participation in the initiatives. The results indicate that firms have competitive and legitimate motives to participate in these initiatives.
Human capital, institutions, and ambitious entrepreneurship during good times and two crises
Authors: Epure Mircea , Martin‐Sanchez Victor , Aparicio Sebastian , Urbano David 
Published: December 2023

AbstractResearch SummaryWe argue that the positive relationship between pro‐market institutions and entrepreneurial growth aspirations is dampened for individuals with general human capital (higher education), but augmented for those with specific human capital (experience in the marketplace). However, during a crisis, the differential effect of pro‐market institutions on growth aspirations manifests only for entrepreneurs with specific human capital, with stronger effects than in good economic times. We run our empirical analysis on a dataset of individual‐ and country‐level characteristics during 2005–2020, thus exploiting variation from the Global Financial Crisis and the COVID‐19 pandemic. We confirm our predictions and show stronger results for early stage (compared to nascent) entrepreneurs, and potential complementarities between human capital types. Altogether, our work paves the way to institutional adaptive policymaking.Managerial SummaryPro‐market institutions facilitate business activity. We analyze a continuum of institutional arrangements and show asymmetric joint effects of the business context and human capital on entrepreneurial growth aspirations. General, education‐based human capital can collide with pro‐market contexts, weakening their positive effect on growth aspirations. In contrast, the interaction between pro‐market contexts and specific, market‐based human capital acts as a catalyst of growth aspirations. The (mis)alignment between pro‐market institutions and specific human capital from start‐up or investment experience gains an increased importance during the Global Financial Crisis and the COVID‐19 pandemic. Our findings are stronger for early stage business owners beyond the nascent phase, and complementarities can appear between education and market experience. We discuss policy implications for entrepreneurship education and regional development.
Recent Advances on g‐C3N4 Based Photocatalysts for Typical Antibiotics Photodegradation: Preparation, Mechanism and Influencing Factors
Authors: Wang Xuerong , Niu Jinfen , Yang Lan , Guo Xingru , Yu Xiaojiao , Yao Binghua 
Published: December 2023

AbstractAntibiotics cause negative impacts on the ecosystem and people‘s health, and it is imperative to reduce antibiotic residuum in a green and sustainable way. There has been a broad application of photocatalytic technology in the sewage treatment field. Compared with metal oxides, graphite carbon nitride, as an n‐type non‐metallic semiconducting polymer, has an applicable energy gap, simple preparation and easily accessible. Yet the g‐C3N4 of simple preparation tends to have some crucial weaknesses like rapid charge carrier recombination, underutilization of the visible spectrum and incomplete mineralization, which severely confine its farther application. Element doping modification enormously improves the separation of g‐C3N4 photogenic hole‐charge, which is applied to the removal of antibiotics in wastewater. The doping modification of g‐C3N4‐based semiconductor photocatalysts and research progress in the photocatalytic degradation of various antibiotics (sulfonamides, β‐lactam, quinolones, tetracycline) in water are reviewed in this paper, and the preparation of g‐C3N4, the sorts and principles of elemental doping are investigated, with emphasis on the application of g‐C3N4 towards the photocatalytic degradation of antibiotics, and the existing problems and challenges in this field are put forward.
Microwave‐Assisted Synthesis and Characterization of Some Aldehyde Derivatives of Imidazo[2,1‐b][1,3,4]thiadiazole: Crystal Structure Insights, In‐Silico and Biological Studies
Authors: Sagar Kunigal S. , Kumara Karthik , SH Banu , Lokanath Neratur K. , Kumara Manikyanahalli N. , Mantelingu Kempegowda 
Published: December 2023

AbstractThe microwave‐assisted synthesis, crystallographic studies, in‐silico docking and the evaluation of in‐vitro biological activities of 2‐(3,4‐dimethoxy)‐6‐(substituted phenyl)‐ imidazo[2,1‐b][1,3,4]thiadiazole‐5‐carbaldehydes is represented here. Single‐crystal X‐ray diffraction experiments were used to identify the crystal structure of the 6‐(4‐chlorophenyl)‐2‐(3,4‐dimethoxybenzyl)imidazo[2,1‐b][1,3,4]thiadiazole‐5‐carbaldehyde. Using fingerprint plots, Hirshfeld surface analysis was used to confirm the contributions of distinct intermolecular interactions in the development of the crystal packing. Further, density functional theory calculations were employed to calculate the molecule's electronic properties. The chemically active regions on the molecule are identified by analysing the molecular electrostatic potential map. in‐silico studies revealed that the molecules can be effectively used as antibacterial agents by taking the 3q82 receptor with chloramphenicol as a standard. As compared to the chloramphenicol standard, in‐vitro tests showed that molecules 4 a, 4 b, 4 c, and 4 f had a zone of inhibition that ranged from 9 to 11 mm against both Gram‐positive (Bacillus subtilis) and Gram‐negative (Escherichia coli) bacteria. The minimum inhibitory concentration was between 40 to 70 μg/ml. These compounds′ Hydroxyl free radical scavenging activity was between 40 to 85 %. Whereas, DPPH radical scavenging activity was between 40 and 70 %. Percentage hemolysis or cell protective activity of the compounds was ineffective at 20–40 %.
Tailoring Morphology and Size of Silver Nanoparticles Prepared by Polyol Method by Changing the Structure of Silver Carboxylate Precursor
Authors: Titkov Alexander I. , Borisenko Tatyana A. , Logutenko Olga A. , Vorobyev Alexander M. , Gerasimov Evgeniy Yu. , Shashkov Mikhail V. 
Published: December 2023

AbstractSilver nanoparticles are synthesized by reducing silver alkyl carboxylates at their high concentrations with ethylene and propylene glycol without a common use of polymeric dispersants and stabilizers. The effects of alkyl chain structure on the morphology and size of silver particles have been studied by scanning electron microscopy, transmission electron microscopy, powder X‐ray diffraction, differential scanning calorimetry, and thermogravimetric analyses. The carboxylates that have been investigated are silver caprylate, laurate, 2‐butyloctanoate, and 2‐ethylhexanoate. It was found that the reduction temperature of straight‐chain alkyl carboxylates is in the 110–120 °C range. The particles prepared under these conditions are perfectly spherical in shape and their average size varies from 20 to 40 nm. In the case of the branched structure, the reduction process starts at around 80 °C and produces irregularly shaped silver particles with a size of 150 to 450 nm. Possible ways of controlling the parameters of the synthesized nanoparticles are proposed. This study proposes a simple and easily scalable method to prepare silver nanoparticles stabilized by a non‐polymeric stabilizer. The as‐synthesized silver particles may have applications as metallic fillers in ink and paste formulations for 2D and 3D printing to fabricate functional components and devices.
Application of Deep Eutectic Solvents in Formation of Carbon‐Carbon and Carbon‐Heteroatom Bond by Cross‐Coupling Reactions
Authors: Jiang Qi , Wu Cong , Zhong Hui , Pan Tong , Peng Caiyun , Wang Wenmao , Wang Wei , Sheng Wenbing 
Published: December 2023

AbstractDeep eutectic solvents (DESs), known as the emerging organic reaction medium in the 21st century, have many advantages such as cheap, readily available, non‐pollution, and biodegradable. Its good properties make it an alternative to volatile organic solvents. The insights in to carbon‐carbon and carbon‐heteroatom bond formations and their applications since 2017 are encapsulated, which not only highlighting the significant achievements pertaining to the important role of DESs as solvents but also including popular named organic reactions for cross‐coupling reactions relating to the nature of DESs and the core optimum conditions. The review also encompasses a brief overview of the current situation and future development of DESs.
Hydrothermal assembly strategy for the construction of oxygen‐bridging lanthanide‐substituted bilacunary Keggin‐type germanotungstate tetramers encapsulating [W3O12]6− connector
Authors: He Ying , Cao Yue‐Mei , Pei Xin‐Yue , Wang Jia‐Yin , Wang Hong‐Yan , Bo Qi‐Bing 
Published: December 2023

AbstractUnder the hydrothermal condition and presence of organic amines, incorporating lanthanide (Ln) ions into monolacunary Keggin‐type germanotungstate precursor resulted in the formation of two new complex clusters formulated as H17(H2en)5[K3(H2O)(GeW10O37TbOTb)4(μ6‐W3O12)] ⋅ 45H2O (GeW‐Tb) and H22(H2en)3[K2(GeW10O37EuOEu)4(H2O)(μ6‐W3O12)] ⋅ 44H2O (GeW‐Eu) (en=ethylenediamine), which have been structurally characterized by elemental analyses, ICP analysis, IR spectra, thermogravimetric analysis, bond valence sum calculations and single‐crystal X‐ray diffraction. The most prominent structural feature of GeW‐Eu and GeW‐Tb revealed an unprecedented oxygen‐bridging Ln‐substituted bilacunary Keggin‐type germanotungstate tetramers encapsulating [W3O12]6− connector. What's more interesting is that a versatile library of linkable units including bilacunary germanotungstate [α‐GeW10O37]10−, internal oxo group between two Ln ions, as well as central tritungstate intermediate [W3O12]6− are all generated in situ thanks to the potential promotion of hydrothermal reaction system. In particular, the possible assembly mechanism for the complex clusters is proposed, and their solid‐state photoluminescence properties are also discussed in detail. To our knowledge, both [α‐GeW10O37]10− and [W3O12]6− intermediates are the highly robust POM building blocks that were first discovered. The studies highlight the structural diversity of Ln‐substituted germanotungstates and provide a new direction in the design of other functional germanotungstate based POMs in the future.
Synthesis of an Open‐Cage C60 Derivative with a Double Stopper
Authors: Huang Guanglin , Hashikawa Yoshifumi , Murata Yasujiro 
Published: December 2023

AbstractThe construction of a suitable stopper on a C60 orifice is of importance to prevent the release of once‐encapsulated chemical species. However, a single stopper on a large orifice is in usual not sufficient to retain a small molecule within the C60 cavity. In this work, we introduced a double stopper, constituted of two hydroxy groups, on a huge orifice with a ring‐atom count of 18 by a reduction using BH3⋅THF. The resulting double stopper was demonstrated to effectively isolate an argon atom inside the cavity so that the argon was retained even under mass spectrometric conditions at 200 °C. The structure of the open‐cage C60 derivative with the double stopper was confirmed by X‐ray diffraction analysis, showing a dimeric configuration via intermolecular hydrogen‐bondings. The dimerization behavior was also studied in solution.
Endowing the Operability of Supercapacitors at High Temperatures by Regulating the Solvation Structure in Dilute Hybrid Electrolyte with Trimethyl Phosphate Cosolvent
Authors: Wu Di , Wang Yi Ze , Zhang Gen Lei , Chen Xiang Ying , Cui Peng , Feng Hua Jie 
Published: December 2023

AbstractThe redox stabilities of different oxygen donor solvents (C═O, P═O and S═O) and lithium salt anions for supercapacitors (SCs) electrolytes have been compared by calculating the frontier molecular orbital energy. Among six lithium difluoro(oxalate)borate (LiDFOB)‐based mono‐solvent electrolytes, the dilute LiDFOB‐1,4‐butyrolactone (GBL) electrolyte exhibits the highest operating voltage but suffers from electrolyte breakdown at elevated temperatures. Trimethyl phosphate (TMP) exhibits the highest redox stability and a strongly negative electrostatic potential (ESP), making it suitable for promoting the dissolution of LiDFOB as expected. Therefore, TMP is selected as a co‐solvent into LiDFOB‐GBL electrolyte to regulate Li+ solvation structure and improve the operability of electrolytes at high temperatures. The electrochemical stable potential window (ESPW) of 0.5 m LiDFOB‐G/T(5/5) hybrid electrolyte can reach 5.230 V. The activated carbon (AC)‐based symmetric SC using 0.5 m LiDFOB‐G/T(5/5) hybrid electrolyte achieves a high energy density of 54.2 Wh kg−1 at 1.35 kW kg−1 and the capacitance retention reaches 89.2% after 10 000 cycles. The operating voltage of SC can be maintained above 2 V when the temperature rises to 60 °C.
In Situ TEM/STEM Investigation of Crystallization in Y3Al5O12:Ce at High Temperatures Inside a Transmission Electron Microscope
Authors: Liu Zheng , Nakamura Hitomi , Akai Tomoko 
Published: December 2023

AbstractY3Al5O12:Ce (YAG:Ce) phosphors are extensively used in the field of white light‐emitting diodes (LEDs) due to their efficient luminescent properties. To optimize the performance of YAG:Ce phosphors, a comprehensive understanding of their synthesis and structural evolution is essential. This paper presents a direct in situ transmission electron microscopy (TEM) /scanning TEM (STEM) investigation on the transformation process of a precursor comprising nanocrystalline CeO2 dispersed in an amorphous Y–Al oxide matrix into crystalline YAG:Ce particles. The study reveals that nanocrystalline CeO2 particles dissolve completely in the Y–Al oxide matrix at a temperature above 900 °C, while YAlO3 (YAP)‐type crystalline particles with Al2O3 phase in grain boundaries are observed above 1000 °C. Finally, YAG:Ce‐type crystalline particles are formed above 1180 °C. Atomic‐resolution energy‐dispersive X‐ray spectroscopy (EDS) elemental mapping demonstrates that the doped cerium (Ce) atoms occupy the same atomic sites as yttrium (Y). Photoluminescence measurements validate the efficient luminescent properties of the obtained YAG:Ce phosphor.
Near‐Infrared Light‐Driven Nanoparticles for Cancer Photoimmunotherapy by Synergizing Immune Cell Death and Epigenetic Regulation
Authors: Wang Huizhe , Xiong Xiaohui , Zhang Jiaqi , Wu Meicen , Gu Yinhui , Chen Yanli , Gu YueQing , Wang Peng 
Published: December 2023

AbstractHistone deacetylases (HDACs) are a class of epigenetic enzymes that are closely related to tumorigenesis and suppress the expression of tumor suppressor genes. Whereas the HDACs inhibitors can release DNA into the cytoplasm and trigger innate immunity. However, the high density of chromatin limits DNA damage and release. In this study, suitable nanosized CycNHOH NPs (150 nm) and CypNHOH NPs (85 nm) efficiently accumulate at the tumor site due to the enhanced permeability and retention (EPR) effect. In addition, robust single‐linear oxygen generation and good photothermal conversion efficiency under NIR laser irradiation accelerated the DNA damage process. By effectively initiating immune cell death, CypNHOH NPs activated both innate and adaptive immunity by maturing dendritic cells, infiltrating tumors with natural killer cells, and activating cytotoxic T lymphocytes, which offer a fresh perspective for the development of photo‐immunotherapy.