bluuebunny/crossref_metadata_2025_split huggingface dataset:
Targeting Spike‐ACE2 Interface of SARS‐CoV‐2 and its Omicron Variant: A Comparative Screening of Potential Inhibitors for Existing and Anticipating Variants Using Molecular Modelling Approach
Authors: Takkella Dineshbabu , Sharma Sudhanshu , Krzemieniecki Radoslaw , Pabbathi Ashok , Sappati Subrahmanyam , Gavvala Krishna 
Published: August 2023

AbstractThe recent COVID pandemic has shown major impact on public health and economic crisis. Despite the development of many vaccines and drugs against the severe acute respiratory syndrome (SARS) coronavirus 2, the pandemic still persists. The continued spread of the virus is largely driven by the emergence of viral variants such as α, β, γ, delta, epsilon spike, omicron and its subvariants (BA.1,2,3) which can evade the current vaccines through mutations in the spike protein.[1] For instance, spike to omicron has modifications at different mutations (D405N, K417N, S477N, E484A, Q493R, N501Y, Y505H).[1b] These mutations will affect functional properties and hence may alter the specificity towards potential drug candidates. Therefore, it is important to understand the role of these mutations on interactions with existing drug candidates. In this study, we focus on the two forms of SARS‐CoV‐2, such as wild‐type spike and omicron and unveil their interactions with different drugs. For this purpose, we have taken about hundred drugs categorised in twelve groups of anticancer, natural products, enzyme inhibitors, antivirals, antioxidants, anti‐bacterials, anti‐malarials, antidiabetics, antimicrobials, anti‐inflammatory, antifungals and other drugs. We used in‐silico methods to understand the effect of these drug molecules on wild type and omicron spike RBD at the interface of ACE2 enzyme. Based on molecular docking results, we have chosen 7 best docked compounds and studied their interaction patterns in detail by molecular dynamics simulation.
Moderating effects of impulsivity and morning cortisol on the genotype‐phenotype relationship of attention deficit hyperactivity disorder in young adults
Authors: Garzón Rodríguez Nicolás , Briceño‐Balcázar Ignacio , Díaz‐Barrera Luis Eduardo , Nicolini Humberto , Genis‐Mendoza Alma D. , Flores‐Lázaro Julio César , Quiroz‐Padilla María Fernanda 
Published: August 2023

AbstractDysregulation of the morning cortisol response in young adults with attention deficit hyperactivity disorder (ADHD) has been shown to underlie several of the alterations present in their lives. Thus, the interaction of this mechanism with genetic and behavioural characteristics could explain a large proportion of the aetiology of ADHD in this population. For these reasons, the present study explores the associations of 30 single nucleotide polymorphisms (SNPs) previously identified as significant (after correction for multiple comparisons) in the aetiology of ADHD with an assessment of morning cortisol and impulsivity traits in a group of 120 adults aged 18–24 years. Participants were recruited through private centres of neuropsychology and psychiatry, as well as through events in local universities. Morning cortisol within 30 min of awakening and motor impulsivity traits were shown to moderate the effect of SNP rs10129500 on the severity of the symptoms of ADHD measured by the Adult Self‐Report Scale. This variant associated with cortisol‐binding globulin would explain the low concentrations of this hormone found in young adults with high symptoms of ADHD, which is accentuated when there are high levels of impulsivity. The proposed model allows for transferring the theoretical relationships between the dimensions that explain the aetiology of ADHD to an applied exploratory model with good performance.
Journey of Mineral Precursors in Bone Mineralization: Evolution and Inspiration for Biomimetic Design
Authors: Zhang Yuchen , Ma Shaoyang , Nie Jiaming , Liu Zhongbo , Chen Faming , Li Ang , Pei Dandan 
Published: August 2023

AbstractBone mineralization is a ubiquitous process among vertebrates that involves a dynamic physical/chemical interplay between the organic and inorganic components of bone tissues. It is now well documented that carbonated apatite, an inorganic component of bone, is proceeded through transient amorphous mineral precursors that transforms into the crystalline mineral phase. Here, the evolution on mineral precursors from their sources to the terminus in the bone mineralization process is reviewed. How organisms tightly control each step of mineralization to drive the formation, stabilization, and phase transformation of amorphous mineral precursors in the right place, at the right time, and rate are highlighted. The paradigm shifts in biomineralization and biomaterial design strategies are intertwined, which promotes breakthroughs in biomineralization‐inspired material. The design principles and implementation methods of mineral precursor‐based biomaterials in bone graft materials such as implant coatings, bone cements, hydrogels, and nanoparticles are detailed in the present manuscript. The biologically controlled mineralization mechanisms will hold promise for overcoming the barriers to the application of biomineralization‐inspired biomaterials.
Unlocking the Potential of Nanobubbles: Achieving Exceptional Gas Efficiency in Electrogeneration of Hydrogen Peroxide
Authors: Magdaleno Andre L. , Cerrón‐Calle Gabriel A. , dos Santos Alexsandro J. , Lanza Marcos R. V. , Apul Onur G. , Garcia‐Segura Sergi 
Published: August 2023

AbstractThe electrogeneration of hydrogen peroxide (H2O2) via the oxygen reduction reaction is a crucial process for advanced water treatment technologies. While significant effort is being devoted to developing highly reactive materials, gas provision systems used in these processes are receiving less attention. Here, using oxygen nanobubbles to improve the gas efficiency of the electrogeneration of H2O2 is proposed. Aeration with nanobubbles is compared to aeration with macrobubbles under an identical experimental set‐up, with nanobubbles showing a much higher gas–liquid volumetric mass transfer coefficient (KLa) of 2.6 × 10−2 min−1 compared to 2.7 × 10−4 min−1 for macrobubbles. Consequently, nanobubbles exhibit a much higher gas efficiency using 60% of O2 delivered to the system compared to 0.19% for macrobubbles. Further, it is observed that the electrogeneration of H2O2 using carbon felt electrodes is enhanced using nanobubbles. Under the same dissolved oxygen levels, nanobubbles boost the reaction yield to 84%, while macrobubbles yield only 53.8%. To the authors’ knowledge, this is the first study to investigate the use of nanobubbles in electrochemical reactions and demonstrate their ability to enhance gas efficiency and electrocatalytic response. These findings have important implications for developing more efficient chemical and electrochemical processes operating under gas‐starving systems.
Intrinsically Low Thermal Conductivity in a Novel Cu‐S Modified ZrS2 Compound with Asymmetric Bonding
Authors: Li Zhi , Zhou Zhengyang , Zhang Jiawei , Zhu Chenxi , Qiu Pengfei , Deng Tingting , Xu Fangfang , Chen Lidong , Shi Xun 
Published: August 2023

AbstractMaterials with low thermal conductivity have received significant attention across various research fields, including thermal insulation materials, thermal barrier coatings, and thermoelectric materials. Exploring novel materials with intrinsically low thermal conductivity and investigating their phonon transport properties, chemical bonding, and atomic coordination are crucial. In this study, a novel ternary sulfide is successfully discovered, Cu2ZrS3, which is achieved by introducing copper ions into both the interlayer and intralayer of ZrS2. The resulting structure encompasses various coordination forms within each layer, such as [CuS4], [ZrS6], and [CuS3], leading to pronounced phonon anharmonicity induced by the asymmetric bonding of tri‐coordinated Cu atoms within the [ZrS6] layer. As a result, Cu2ZrS3 exhibits intrinsically low lattice thermal conductivity (κL) of about 0.83 W m−1 K−1 at 300 K and 0.35 W m−1 K−1 at 683 K, which are in the exceptionally low level among sulfides. In comparison to the conventional approach of inserting guests between layers, the substitution of atoms within layers provides a novel and effective strategy for designing low κL materials in transition metal dichalcogenides (TMDCs).
Healed injuries, ontogeny and scleritome construction in a Late Ordovician machaeridian (Annelida, Aphroditiformia)
Authors: Parry Luke A. , Edgecombe Gregory D. , Bruthansová Jana , Vinther Jakob 
Published: August 2023

AbstractMachaeridians are armoured annelids that were morphologically diverse during the Palaeozoic. The scleritome developed from fleshy protrusions at the base of each parapodium, with alternating segments giving rise to differentiated inner and outer shell plates. The elytra‐like anatomy of the shell‐bearing soft tissues and distinctive jaw apparatus support an affinity of machaeridians with aphroditacean scaleworms. While frequently found as disarticulated remains, whole scleritomes of machaeridians are rare. Only a few species are represented by multiple articulated individuals, rendering many aspects of our knowledge of scleritome construction and growth uncertain. Here we describe a collection of articulated scleritomes of the plumulitid machaeridian Plumulites tafennaensis Chauvel from the Upper Ordovician (Katian) Upper Tiouririne Formation of Morocco that includes individuals representing both adult and juvenile stages. These scleritomes shed light on the morphology of the anterior region in plumulitids and show an increase in the number of shell plates with increasing size, suggesting that unlike some derived lepidocoleids, at least some plumulitids added segments repeatedly during ontogeny. Shell plates with a distinctive umbo have previously been assigned exclusively to the anterior region, but our material shows that they are present along the scleritome, with corresponding sclerites on the opposite side of the skeleton showing normal morphologies. We suggest that these plates are abnormal and best explained as healed injuries, replacing plates that had been previously removed from the body, demonstrating the capacity for machaeridians to regenerate lost body parts, a feature that is widespread in living annelids.
Genome‐wide association of dry (Tamar) date palm fruit color
Authors: Younuskunju Shameem , Mohamoud Yasmin A. , Mathew Lisa S. , Mayer Klaus F. X. , Suhre Karsten , Malek Joel A. 
Published: August 2023

AbstractDate palm (Phoenix dactylifera) fruit (dates) are an economically and culturally significant crop in the Middle East and North Africa. There are hundreds of different commercial cultivars producing dates with distinctive shapes, colors, and sizes. Genetic studies of some date palm traits have been performed, including sex determination, sugar content, and fresh fruit color. In this study, we used genome sequences and image data of 199 dry dates (Tamar) collected from 14 countries to identify genetic loci associated with the color of this fruit stage. Here, we find loci across multiple linkage groups (LG) associated with dry fruit color phenotype. We recover both the previously identified VIRESCENS (VIR) genotype associated with fresh fruit yellow or red color and new associations with the lightness and darkness of dry fruit. This study will add resolution to our understanding of date color phenotype, especially at the most commercially important Tamar stage.
Correcting Non-Tidal Surface Loading in GNSS repro3 and Comparison with ITRF2020
Authors: Männel Benjamin , Brandt Andre , Glaser Susanne , Schuh Harald 
Published: August 2023

AbstractTime-dependent mass variations lead to significant and systematic load-induced deformations of the Earth’s crust, impacting space geodetic techniques. Using the ESMGFZ loading models, the impact on the recent IGS reprocessing campaign (repro3) is studied. While non-tidal loading was not corrected in the original repro3, separate solutions were computed by applying the corrections at the solution and the observation level. An initial comparison between the seasonal components in the loading models revealed a good agreement with the periodic functions in the ITRF2020. Based on the considered test period (2012–2016), we found reduced statistical signatures if applying the corrections at the solution level. For the annual amplitudes in the Up direction, an overall reduction of 18% was achieved. Correcting at the observation level provided larger reductions (amplitudes are reduced on average by 42%). Moreover, the consistency of the derived products, i.e., satellite orbits, Earth rotation parameters, and station coordinates, is achieved. Overall, it is recommended to correct non-tidal loading displacements primarily at the observation level. In case of technical restrictions or software limitations, corrections should be applied at the solution level.
Minimally modified Fritzsch texture for quark masses and CKM mixing
Authors: Belfatto Benedetta , Berezhiani Zurab 
Published: August 2023

Abstract
The Standard Model does not constrain the form of the Yukawa matrices and thus the origin of fermion mass hierarchies and mixing pattern remains puzzling. On the other hand, there are intriguing relations between fermion masses and mixing angles which may point towards specific textures of Yukawa matrices. One of the classic hypothesis is the zero texture proposed by Fritzsch which is, however, excluded by present precision tests since it predicts a too large value of |Vcb| as well as a too small value of the ratio |Vub/Vcb|. In this paper we discuss a minimal modification which still maintains the six zero entries as in the original Fritzsch ansatz. This modification consists in introducing an asymmetry between the 23 and 32 entries in the down-quark Yukawa matrix. We show that this flavour structure can naturally emerge in the context of models with inter-family SU(3)H symmetry. We present a detailed analysis of this Fritzsch-like texture by testing its predictions and showing that it is perfectly compatible with the present precision data on quark masses and CKM mixing matrix.
Connecting (g − 2)μ to neutrino mass in the extended neutrinophilic 2HDM
Authors: Cherchiglia A. L. , De Conto G. , Nishi C. C. 
Published: August 2023

Abstract
One simple way to lower the scale of the seesaw mechanism that generates neutrino masses is to attribute part of their smallness to a suppressed vacuum expectation value of a second Higgs doublet as in the neutrinophilic 2HDM or in the type IB seesaw model. On that structure we add one charged singlet scalar to induce a chirally enhanced contribution to (g – 2)μ with the same righthanded neutrinos of the seesaw. We discuss the interplay of generating the necessary contribution to the latter with lepton flavor violation which is also necessarily brought to low scale. We show that it is possible to explain (g –2)μ even for heavy neutrino masses of order of a few TeV.
Gendered AI: German news media discourse on the future of work
Authors: Carstensen Tanja , Ganz Kathrin 
Published: August 2023

AbstractIn recent years, there has been a growing public discourse regarding the influence AI will have on the future of work. Simultaneously, considerable critical attention has been given to the implications of AI on gender equality. Far from making precise predictions about the future, this discourse demonstrates that new technologies are instances for renegotiating the relation of gender and work. This paper examines how gender is addressed in news media discourse on AI and the future of work, focusing on Germany. We approach this question from a perspective of feminist technology studies and discourse analysis, exploring a corpus of 178 articles from 2015 to 2021 from German newspapers and newsmagazines. The findings indicate that critical AI and gender knowledge circulates in public discourse in the form of specific discursive frames, thematizing algorithmic bias, automatization and enhancement, and gender stereotypes. As a result, we show that, first, the discourse takes up feminist and scholarly discourse on gender and discusses AI in a way that is informed by social constructivism and standpoint theories. Second, gender appears as a—to some extent intersectional—diversity category which is critical to AI, while at the same time omitting important perspectives. Third, it can be shown that there is a renegotiating of the ideal worker norm taking place, and finally, we argue that the gendered frame of the powerful men developer responsible for AI’s risk is a concept to be challenged.
Benjamin–Feir Instability of Stokes Waves in Finite Depth
Authors: Berti Massimiliano , Maspero Alberto , Ventura Paolo 
Published: August 2023

AbstractWhitham and Benjamin predicted in 1967 that small-amplitude periodic traveling Stokes waves of the 2d-gravity water waves equations are linearly unstable with respect to long-wave perturbations, if the depth $$ {\mathtt h} $$
h
is larger than a critical threshold $$\texttt{h}_{\scriptscriptstyle {\textsc {WB}}}\approx 1.363 $$

h

WB

≈
1.363

. In this paper, we completely describe, for any finite value of $$ \mathtt h >0 $$

h
>
0

, the four eigenvalues close to zero of the linearized equations at the Stokes wave, as the Floquet exponent $$\mu $$
μ
is turned on. We prove, in particular, the existence of a unique depth $$ \texttt{h}_{\scriptscriptstyle {\textsc {WB}}}$$

h

WB

, which coincides with the one predicted by Whitham and Benjamin, such that, for any $$ 0< \mathtt h < \texttt{h}_{\scriptscriptstyle {\textsc {WB}}}$$

0
<
h
<

h

WB

, the eigenvalues close to zero are purely imaginary and, for any $$ \mathtt h > \texttt{h}_{\scriptscriptstyle {\textsc {WB}}}$$

h
>

h

WB

, a pair of non-purely imaginary eigenvalues depicts a closed figure “8”, parameterized by the Floquet exponent. As $$ {\mathtt h} \rightarrow \texttt{h}_{\scriptscriptstyle {\textsc {WB}}}^{\, +} $$

h
→

h

WB

+

the “8” collapses to the origin of the complex plane. The complete bifurcation diagram of the spectrum is not deduced as in deep water, since the limits $$ \texttt{h}\rightarrow +\infty $$

h
→
+
∞

(deep water) and $$ \mu \rightarrow 0 $$

μ
→
0

(long waves) do not commute. In finite depth, the four eigenvalues have all the same size $$\mathcal {O}(\mu )$$

O
(
μ
)

, unlike in deep water, and the analysis of their splitting is much more delicate, requiring, as a new ingredient, a non-perturbative step of block-diagonalization. Along the whole proof, the explicit dependence of the matrix entries with respect to the depth $$\texttt{h}$$
h
is carefully tracked.
Spherical convex hull of random points on a wedge
Authors: Besau Florian , Gusakova Anna , Reitzner Matthias , Schütt Carsten , Thäle Christoph , Werner Elisabeth M. 
Published: August 2023

AbstractConsider two half-spaces $$H_1^+$$

H
1
+

and $$H_2^+$$

H
2
+

in $${\mathbb {R}}^{d+1}$$

R

d
+
1

whose bounding hyperplanes $$H_1$$

H
1

and $$H_2$$

H
2

are orthogonal and pass through the origin. The intersection $${\mathbb {S}}_{2,+}^d:={\mathbb {S}}^d\cap H_1^+\cap H_2^+$$

S

2
,
+

d

:
=

S

d

∩

H
1
+

∩

H
2
+

is a spherical convex subset of the d-dimensional unit sphere $${\mathbb {S}}^d$$

S

d

, which contains a great subsphere of dimension $$d-2$$

d
-
2

and is called a spherical wedge. Choose n independent random points uniformly at random on $${\mathbb {S}}_{2,+}^d$$

S

2
,
+

d

and consider the expected facet number of the spherical convex hull of these points. It is shown that, up to terms of lower order, this expectation grows like a constant multiple of $$\log n$$

log
n

. A similar behaviour is obtained for the expected facet number of a homogeneous Poisson point process on $${\mathbb {S}}_{2,+}^d$$

S

2
,
+

d

. The result is compared to the corresponding behaviour of classical Euclidean random polytopes and of spherical random polytopes on a half-sphere.
A Case of Successful Biventricular Repair of the Transposition of the Great Arteries with a Coronary Anomaly Associated with an Atrioventricular Septal Defect
Authors: Hongu Hisayuki , Nomura Koji , Hamaya Izumi , Ugaki Shinya , Shimizu Toshikazu , Nisioka Makiko , Hoshino Kenji 
Published: August 2023

AbstractThe transposition of the great arteries (TGA) associated with a complete atrioventricular septal defect is a rare and serious congenital cardiac anomaly. In this report, we describe the successful biventricular repair of a TGA with a complete atrioventricular septal defect in an infant. Due to the low body weight of the patient and a complex coronary pattern anomaly, an arterial switch operation was executed, with the Mee procedure and pulmonary arterial banding as initial palliative measures when the infant was 22 days old and weighed 2.5 kg. Subsequently, atrioventricular septal defect repair using the modified one-patch method was performed when the patient was 1.3 years old and weighed 8.8 kg. Remarkably, the postoperative course of the patient demonstrated no notable incidents. To our knowledge, this is the first time a two-stage strategy was applied to repair these complex defects, presenting a promising approach for managing similar cases in future medical practice.
A novel high accuracy model for automatic surgical workflow recognition using artificial intelligence in laparoscopic totally extraperitoneal inguinal hernia repair (TEP)
Authors: Ortenzi Monica , Rapoport Ferman Judith , Antolin Alenka , Bar Omri , Zohar Maya , Perry Ori , Asselmann Dotan , Wolf Tamir 
Published: August 2023

Abstract
Introduction
Artificial intelligence and computer vision are revolutionizing the way we perceive video analysis in minimally invasive surgery. This emerging technology has increasingly been leveraged successfully for video segmentation, documentation, education, and formative assessment. New, sophisticated platforms allow pre-determined segments chosen by surgeons to be automatically presented without the need to review entire videos. This study aimed to validate and demonstrate the accuracy of the first reported AI-based computer vision algorithm that automatically recognizes surgical steps in videos of totally extraperitoneal (TEP) inguinal hernia repair.

Methods
Videos of TEP procedures were manually labeled by a team of annotators trained to identify and label surgical workflow according to six major steps. For bilateral hernias, an additional change of focus step was also included. The videos were then used to train a computer vision AI algorithm. Performance accuracy was assessed in comparison to the manual annotations.

Results
A total of 619 full-length TEP videos were analyzed: 371 were used to train the model, 93 for internal validation, and the remaining 155 as a test set to evaluate algorithm accuracy. The overall accuracy for the complete procedure was 88.8%. Per-step accuracy reached the highest value for the hernia sac reduction step (94.3%) and the lowest for the preperitoneal dissection step (72.2%).

Conclusions
These results indicate that the novel AI model was able to provide fully automated video analysis with a high accuracy level. High-accuracy models leveraging AI to enable automation of surgical video analysis allow us to identify and monitor surgical performance, providing mathematical metrics that can be stored, evaluated, and compared. As such, the proposed model is capable of enabling data-driven insights to improve surgical quality and demonstrate best practices in TEP procedures.

Graphical abstract