bluuebunny/crossref_metadata_2025_split huggingface dataset:
Benchmark study on deep neural network potentials for small organic molecules
Authors: Modee Rohit , Laghuvarapu Siddhartha , Priyakumar U. Deva 
Published: December 2021

AbstractThere has been tremendous advancement in machine learning (ML) applications in computational chemistry, particularly in neural network potentials (NNP). NNPs can approximate potential energy surface (PES) as a high dimensional function by learning from existing reference data, thereby circumventing the need to solve the electronic Schrödinger equation explicitly. As a result, ML accelerates chemical space exploration and property prediction compared to quantum mechanical methods. Novel ML methods have the potential to provide efficient means for predicting the properties of molecules. However, this potential has been limited by the lack of standard comparative evaluations. In this work, we compare four selected models, that is, ANI, PhysNet, SchNet, and BAND‐NN, developed to represent the PES of small organic molecules. We evaluate these models for their accuracy and transferability on two different test sets (i) Small organic molecules of up to eight‐heavy atoms on which ANI and SchNet achieve root mean square error (RMSE) of 0.55 and 0.60 kcal/mol, respectively. (ii) On random selection of molecules from the GDB‐11 database with 10‐heavy atoms, ANI achieves RMSE of 1.17 kcal/mol and SchNet achieves RMSE of 1.89 kcal/mol. We examine their ability to produce smooth meaningful surface by performing PES scans for bond stretch, angle bend, and dihedral rotations on relatively large molecules to assess their possible application in molecular dynamics simulations. We also evaluate their performance for yielding minimum energy structures via geometry optimization using various minimization algorithms. All these models were also able to accurately differentiate different isomers of the same empirical formula . ANI and PhysNet achieve an RMSE of 0.29 and 0.52 kcal/mol, respectively, on isomers.
Zona Pellucida sperm‐binding protein 3 receptor distribution during Gopc−/− globozoospermic spermatogenesis
Authors: Bizkarguenaga Maider , Gomez‐Santos Laura , Madrid Juan Francisco , Sáez Francisco José , Alonso Edurne 
Published: December 2021

AbstractGlobozoospermia is a type of teratozoospermia characterized by round morphology of the sperm head. Gopc−/− infertile globozoospermic murine model has failures during spermiogenesis, such as the incorrect biogenesis of the acrosome, disorganized acroplaxome and manchette, round nuclei and spiral flagella. In this study, Western blot, RT‐PCR, immunohistochemistry and immunogold were done for the localization of the acrosome protein Zona Pellucida sperm‐binding protein 3 receptor (ZP3R), also called sp56, in wild type and Gopc−/− mice testis. The ZP3R protein was located in the acrosome and pseudo‐acrosome vesicles of wild type and Gopc−/− mice, respectively. Also, it is distributed through the cytoplasm of the haploid spermatids only. The incorrect spermiogenesis of Gopc−/− mice causes a deregulation in the expression of ZP3R in the globozoospermic spermatids. Our results suggest that although the lack of GOPC causes a failure during the transport of the pre‐acrosomal vesicles, the acrosome protein ZP3R is localized in the acrosome and is distributed through the cytoplasm only during spermiogenesis. Furthermore, the failure in spermiogenesis does not impair the synthesis of ZP3R and its localization in the pre‐acrosomal vesicles.
Minimally invasive anatomic liver resection: Results of a survey of world experts
Authors: Morimoto Mamoru , Monden Kazuteru , Wakabayashi Taiga , Gotohda Naoto , Abe Yuta , Honda Goro , Abu Hilal Mohammed , Aoki Takeshi , Asbun Horacio J. , Berardi Giammauro , Chan Albert C.Y. , Chanwat Rawisak , Chen Kuo‐Hsin , Chen Yajin , Cherqui Daniel , Cheung Tan To , Ciria Ruben , Fuks David , Geller David A. , Han Ho‐Seong , Hasegawa Kiyoshi , Hatano Etsuro , Itano Osamu , Iwashita Yukio , Kaneko Hironori , Kato Yutaro , Kim Ji Hoon , Liu Rong , López‐Ben Santiago , Rotellar Fernando , Sakamoto Yoshihiro , Sugioka Atsushi , Yoshizumi Tomoharu , Akahoshi Keiichi , Alconchel Felipe , Ariizumi Shunichi , Benedetti Cacciaguerra Andrea , Durán Manuel , García Vázquez Alain , Golse Nicolas , Miyasaka Yoshihiro , Mori Yasuhisa , Ogiso Satoshi , Shirata Chikara , Tomassini Federico , Urade Takeshi , Nishino Hitoe , Kunzler Filipe , Kozono Shingo , Osakabe Hiroaki , Takishita Chie , Ban Daisuke , Hibi Taizo , Kokudo Norihiro , Ohtsuka Masayuki , Nagakawa Yuichi , Ohtsuka Takao , Tanabe Minoru , Nakamura Masafumi , Yamamoto Masakazu , Tsuchida Akihiko , Wakabayashi Go 
Published: December 2021

AbstractBackgroundAlthough the number of minimally invasive liver resections (MILRs) has been steadily increasing in many institutions, minimally invasive anatomic liver resection (MIALR) remains a complicated procedure that has not been standardized. We present the results of a survey among expert liver surgeons as a benchmark for standardizing MIALR.MethodWe administered this survey to 34 expert liver surgeons who routinely perform MIALR. The survey contained questions on personal experience with liver resection, inflow/outflow control methods, and identification techniques of intersegmental/sectional planes (IPs).ResultsAll 34 participants completed the survey; 24 experts (70%) had more than 11 years of experience with MILR, and over 80% of experts had performed over 100 open resections and MILRs each. Regarding the methods used for laparoscopic or robotic anatomic resection, the Glissonean approach (GA) was a more frequent procedure than the hilar approach (HA). Although hepatic veins were considered essential landmarks, the exposure methods varied. The top three techniques that the experts recommended for identifying IPs were creating a demarcation line, indocyanine green negative staining method, and intraoperative ultrasound.ConclusionMinimally invasive anatomic liver resection remains a challenging procedure; however, a certain degree of consensus exists among expert liver surgeons.
Movement Disorders and Musculoskeletal System: A Reciprocal Relationship
Authors: Pandey Sanjay , Chouksey Anjali , Pitakpatapee Yuvadee , Srivanitchapoom Prachaya 
Published: December 2021

ABSTRACTThe association of movement disorders (MDs) with musculoskeletal (MSK) disorders is observed in two principal scenarios. First, MDs patients may present with MSK issues. This phenomenon is primarily observed in parkinsonian syndromes, but may also be seen in patients with dystonia, Tourette syndrome, and some gene‐related MDs. Second, there are MSK disorders that may produce or mimic MDs. Important primary MSK disorders producing MDs are joint hyperlaxity syndrome, non‐traumatic craniovertebral junction anomalies, congenital muscular torticollis, and rheumatoid arthritis. Peripheral trauma to the MSK system may also lead to MDs commonly referred to as peripherally induced MDs. The exact pathogenesis of these disorders is not clear, however many patients have associated sensory phenomena such as complex regional pain syndrome. Herein, we provide an overview of disorders that may manifest with a combination of MSK and MDs, as detailed above. The most common MDs are discussed in each section, along with important clinical points, suggested diagnostic workups, and possible differential diagnoses.
A Machine‐Learning Derived Huntington's Disease Progression Model: Insights for Clinical Trial Design
Authors: Mohan Amrita , Sun Zhaonan , Ghosh Soumya , Li Ying , Sathe Swati , Hu Jianying , Sampaio Cristina 
Published: December 2021

ABSTRACTBackgroundApplying machine‐learning algorithms to large datasets such as those available in Huntington's disease offers the opportunity to discover hidden patterns, often not discernible to clinical observation.ObjectivesTo develop and validate a model of Huntington's disease progression using probabilistic machine learning methods.MethodsLongitudinal data encompassing 2079 assessment measures from four observational studies (PREDICT‐HD, REGISTRY, TRACK‐HD, and Enroll‐HD) were integrated and machine‐learning methods (Bayesian latent‐variable analysis and continuous‐time hidden Markov models) were applied to develop a probabilistic model of disease progression. The model was validated using a separate Enroll‐HD dataset and compared with existing clinical reference assessments (Unified Huntington's Disease Rating Scale [UHDRS] diagnostic confidence level, total functional capacity, and total motor scores) and CAG‐age product.ResultsNine disease states were discovered based on 44 motor, cognitive, and functional measures, which correlated with reference assessments. The validation set included 3158 participants (mean age, 48.4 years) of whom 61.5% had manifest disease. Analysis of transition times showed that “early‐disease” states 1 and 2, which occur before motor diagnosis, lasted ~16 years. Increasing numbers of participants had motor onset during “transition” states 3 to 5, which collectively lasted ~10 years, and the “late‐disease” states 6 to 9 also lasted ~10 years. The annual probability of conversion from one of the nine identified disease states to the next ranged from 5% to 27%.ConclusionsThe natural history of Huntington's disease can be described by nine disease states of increasing severity. The ability to derive characteristics of disease states and probabilities for progression through these states will improve trial design and participant selection. © 2021 International Parkinson and Movement Disorder Society
Stable‐isotope analysis of collective burial sites in Southern France at late Neolithic/early Bronze Age transition
Authors: Le Roy Mélie , Magniez Pierre , Goude Gwenaëlle 
Published: December 2021

AbstractThe northwestern Mediterranean has been an area favored for bioanthropological and biogeochemical investigations for almost 20 years now. Recent studies have demonstrated that, contrary to previous thought, the diets of Neolithic people were highly diversified and could be influenced by the organizational system and specific mobility of the people. Due to the presence of numerous single burial sites in southern France, most of the stable‐isotope data obtained on human remains come from the Early–Middle Neolithic periods. Currently, very little data are available on the late Neolithic and early Bronze Age. This study presents preliminary research on collective burial sites in this transitional context. A bioarchaeological analysis combined with a multi‐element (CNS) stable‐isotope analysis on human (n = 28) and animal (n = 12) bone collagen was performed for four sites in Southern France. This area provides an exceptional environment where wild and domestic terrestrial resources can be exploited, as well as river resources. Settlement documentation for the area is rare, and no relationship analysis can be performed between the burial sites and the little archaeozoological/archaeobotanical data available for the area. Although this investigation is preliminary, our results demonstrate the importance of domestic herbivores in the protein portion of the human diet, and we cautiously suggest a shift between caprine and bovine sources during the transition to the early Bronze Age. The sulfur data also indicate different environments exploited for some individuals and possibly different geographical origins, without the influence of biological (health status, sex, or age) and/or cultural (funerary treatment) parameters.
An automated evaluation of broker compatibility for the Message Queuing Telemetry Transport protocol
Authors: Sochor Hannes , Ferrarotti Flavio , Ramler Rudolf 
Published: December 2021

AbstractMessage Queuing Telemetry Transport (MQTT) is the most widely used protocol within the communication layer of the Internet of Things (IoT). Message brokers are a key component of the MQTT protocol and a single point of failure. Incompatibilities between different MQTT brokers or broker versions with their clients can cause critical failures and become a source of security risks. Thus, every MQTT broker change or update needs to be accompanied by an evaluation of the compatibility between the new and the previous broker. In this work, we develop an automated framework for compatibility evaluation of MQTT brokers, which can be easily generalized to other similar IoT components. We apply this framework to perform a comprehensive experiment conducted with 16 different versions of 6 popular MQTT brokers. We report inconsistencies in the behavior of different MQTT brokers and broker versions. Based on the experiment results, we calculate and provide a visualization of compatibility among the evaluated brokers in terms of their distance, which indicates the risk of incompatibilities when replacing a broker with another one. The calculation of distance measures can be adjusted by giving higher weights to important features. We use this method to show security‐related differences between the brokers.
Post‐synthesis metal‐organic framework for turn‐on ratiometric fluorescence sensing of UO22+
Authors: Zhang Jun , Ren Yiming , Xia Tifeng , Du Yunfeng , Shao Lang , Tang Hao , Yang Shanli 
Published: December 2021

AbstractUranium is an important and toxic radioactive nuclide, which is usually exist in nature water as uranyl ions. In this work, we developed a rapid sensitive and selective analytical methods for detection uranyl ions in aqueous solution. The Eu3+ incorporated MOF through post‐synthesis strategy was obtained, which exhibits excellent turn‐on and ratiometric fluorescence sensing ability toward uranyl ions with the limit of detection as low as 3 nM. Moreover, this probe also shows great selectivity towards uranyl ions in the presence of a wide range of environmentally interfering species and good sensing capacity in real water samples. We also discussed the sensing mechanism combine the XPS results and calculations.
Captive rearing of orphaned African wild dogs (Lycaon pictus) in Namibia: A case study
Authors: Marker Laurie , Honig Meredith , Pfeiffer Lauren , Kuypers Monique , Gervais Kathy 
Published: December 2021

AbstractAfrican wild dogs (AWDs; Lycaon pictus) are an endangered canid species facing drastic decline throughout their range due to habitat fragmentation and persecution by humans over livestock depredation, resulting in dens destroyed and adult members of packs and pups often being killed. Breeding of captive AWDs is challenging due to high juvenile mortality, only marginally improved from wild conditions, thus both in situ and ex situ conservation remains critical. As a result of human‐wildlife conflict, between 2017 and 2018, the Namibian Ministry of Environment, Forestry and Tourism confiscated three litters of orphaned AWD pups from rural farmers who had destroyed the dens in Eastern Namibia and placed the pups with the Cheetah Conservation Fund. Seventeen of the 18 pups were successfully reared to yearlings with 15 individuals translocated for eventual soft release into a private game reserve. This case study provides information on the successful rearing of three litters of orphaned wild dog pups on behavior, housing, husbandry, diet, growth and medical issues as limited information is available for rearing orphaned pups from the age of 2.5 weeks old.
General non-leptonic ∆F = 1 WET at the NLO in QCD
Authors: Aebischer Jason , Bobeth Christoph , Buras Andrzej J. , Kumar Jacky , Misiak Mikołaj 
Published: December 2021

Abstract
We reconsider the complete set of four-quark operators in the Weak Effective Theory (WET) for non-leptonic ∆F = 1 decays that govern s → d and b → d, s transitions in the Standard Model (SM) and beyond, at the Next-to-Leading Order (NLO) in QCD. We discuss cases with different numbers Nf of active flavours, intermediate threshold corrections, as well as the issue of transformations between operator bases beyond leading order to facilitate the matching to high-energy completions or the Standard Model Effective Field Theory (SMEFT) at the electroweak scale. As a first step towards a SMEFT NLO analysis of K → ππ and non-leptonic B-meson decays, we calculate the relevant WET Wilson coefficients including two-loop contributions to their renormalization group running, and express them in terms of the Wilson coefficients in a particular operator basis for which the one-loop matching to SMEFT is already known.
Is the bioactivity of induced membranes time dependent?
Authors: Gessmann Jan , Rosteius Thomas , Baecker Hinnerk , Sivalingam Kavitha , Peter Elvira , Schildhauer Thomas Armin , Köller Manfred 
Published: December 2021

Abstract
Purpose
The induced membrane technique (IMT) is a two-stage surgical procedure for reconstruction of bone defects. Bone grafting (second stage of IMT) is recommend after 4–8 weeks assuming the highest bioactivity of IMs. However, larger studies concerning the biology and maturation of IMs and a potential time dependency of the bioactivity are missing. Therefore, aim of this study was the time-dependent structural and cellular characterization of cement spacer IMs concomitantly to an analysis of membrane bioactivity.

Methods
IMs from 60 patients (35–82 years) were obtained at different maturation stages (1–16 weeks). IMs were studied by histology and co-culture with mesenchymal stem cells (MSC). IM lysates were analyzed by ELISA and protein microarray.

Results
Increasing vascularization and fibrosis were found in membranes older than 4 and 7 weeks, respectively. MSC grew out from all membranes and all membranes enhanced proliferation of cultured MSC. Osteocalcin and osteopontin (in membrane lysates or induced in MSC by membrane tissue) were found over all time points without significant differences. In contrast to alkaline phosphatase activity, increasing levels of osteoprotegerin were found in membranes.

Conclusion
The histological structure of IMs changes during growth and maturation, however, biologically active MSC and factors related to osteogenesis are found over all time points with minor changes. Thus, membranes older than 8 weeks exert regenerative capacities comparable to the younger ones. The postulated narrow time frame of 4–8 weeks until bone grafting can be questioned and surgeons may choose timing for the second operation more independently and based on other clinical factors.
Deformation and Hochschild cohomology of coisotropic algebras
Authors: Dippell Marvin , Esposito Chiara , Waldmann Stefan 
Published: December 2021

AbstractCoisotropic algebras consist of triples of algebras for which a reduction can be defined and unify in a very algebraic fashion coisotropic reduction in several settings. In this paper, we study the theory of (formal) deformation of coisotropic algebras showing that deformations are governed by suitable coisotropic DGLAs. We define a deformation functor and prove that it commutes with reduction. Finally, we study the obstructions to existence and uniqueness of coisotropic algebras and present some geometric examples.
Absence of Mycoplasma spp. in nightingales (Luscinia megarhynchos) and blue (Cyanistes caeruleus) and great tits (Parus major) in Germany and its potential implication for evolutionary studies in birds
Authors: Fischer Luisa , Möller Palau-Ribes Franca , Kipper Silke , Weiss Michael , Landgraf Conny , Lierz Michael 
Published: December 2021

AbstractMycoplasma spp. are important pathogens in poultry and cause high economic losses for poultry industry worldwide. In other bird species (e.g. white storks, birds of prey, and several waterfowl species), Mycoplasma spp. are regularly found in healthy individuals, hence, considered apathogenic or part of the microbiota of the upper respiratory tract. However, as Mycoplasma spp. are absent in healthy individuals of some wild bird species, they might play a role as respiratory pathogen in these bird species, e.g. Mycoplasma gallisepticum in house finches. The knowledge on the occurrence of Mycoplasma spp. in wild birds is limited. To evaluate the relevance of Mycoplasma spp. in free-ranging nightingales and tits, 172 wild caught birds were screened for the presence of mycoplasmas. The birds were sampled via choanal swabs and examined via molecular methods (n = 172) and, when possible, via culture (n = 142). The Mycoplasma sp. was determined by sequencing the 16S rRNA gene and 16S-23S Intergenic Transcribed Spacer Region. All birds were tested negative for mycoplasmas via PCR and/or mycoplasmal culture. Hence, free-ranging nightingales and tits do not show any mycoplasma in their microbial flora of the respiratory tract. Therefore, these songbird species may suffer from clinical mycoplasmosis when being infected. We hypothesize that birds relying on their vocal ability for reproduction have excluded mycoplasmas from their respiratory flora compared to other bird species.
The Curious Case of the Excellent Gossiper
Authors: Kotsonis Alkis 
Published: December 2021

AbstractMy main aim in this paper is to examine whether gossip should be categorized as an epistemically valuable character trait. Gossip satisfies the necessary and jointly sufficient conditions for an acquired character trait to be classified as an intellectual virtue under the responsibilist understanding of the concept of virtue. The excellent gossiper is (i) motivated to acquire epistemic goods through gossiping, (ii) reliably successful in acquiring epistemic goods through gossiping, (iii) competent at the activity of gossiping and (iv) good at judging when, with whom and what to gossip. Nonetheless, I show that the excellent gossiper inflicts (knower-initiated) epistemic wrong on others. The excellent gossiper comes to intentionally acquire another person’s private information (e.g., their sexual preferences) without their consent. This leaves virtue responsibilists with three options: (a) resist my argument that gossip qualifies as a responsibilist virtue and/or that excellent gossiping inflicts epistemic wrong, (b) bite the bullet and argue that the intellectually virtuous agent sometimes inflicts epistemic wrong on other agents intentionally, (c) develop a no-wrong principle that disqualifies gossip from being categorized as an intellectual virtue.
Psychometric Validation of the Spanish Gaming Disorder Test (GDT): Item Response Theory and Measurement Invariance Analysis
Authors: Maldonado-Murciano Laura , Pontes Halley M. , Barrios Maite , Gómez-Benito Juana , Guilera Georgina 
Published: December 2021

AbstractGaming Disorder (GD) has been recently added to the eleventh revision of the International Classification of Diseases (ICD-11) by the World Health Organization (WHO), as such, psychometrically sound psychological measures are required to assess this disorder. The objective of this study was to investigate the psychometric properties of the Spanish Gaming Disorder Test (GDT) by assessing its dimensionality, reliability, convergent validity, and associations with other variables of importance through polytomous Item Response Theory (IRT) and Measurement Invariance (MI) analysis across genders. To achieve this, a sample of 538 gamers (42.94% female, meanage = 23.29 years, SD = 7.24) was recruited. The results obtained supported a one-factor structure for the Spanish GDT with adequate reliability and convergent validity. Furthermore, satisfactory goodness of fit in the partial credit model (PCM) with more precise scores at high trait levels to assess GD was found, and strict invariance across genders was supported. These findings attest to the suitability of the Spanish GDT for clinical assessment and research on disordered gaming beyond community samples.