bluuebunny/crossref_metadata_2025_split huggingface dataset:
Enhanced stereodivergent evolution of carboxylesterase for efficient kinetic resolution of near-symmetric esters through machine learning
Authors: Xu Guochao , Dou Zhe , Chen Xuanzao , Zhu Ledong , Zheng Xiangyu , Chen Xiaoyu , Xue Jiayu , Niwayama Satomi , Ni Ye 
Published: February 2024

Abstract

Carboxylesterases serve as potent biocatalysts in the enantioselective synthesis of chiral carboxylic acids and esters. However, naturally occurring carboxylesterases exhibit limited enantioselectivity, particularly towards ethyl 3-cyclohexene-1-carboxylate (CHCE), due to its nearly symmetric structure. While machine learning has proven effective in expediting directed evolution, the lack of models for prediction of enantioselectivity for carboxylesterases has hindered progress, primarily due to challenges obtaining high-quality training datasets. In this study, we devised a high-throughput method by coupling alcohol dehydrogenase to determine the apparent enantioselectivity of the carboxylesterase AcEst1 from Acinetobacter sp. JNU9335, thereby generating a high-quality dataset. Leveraging seven features derived from biochemical considerations, we quantitively described the steric, hydrophobic, hydrophilic, electrostatic, hydrogen bonding, and π-π interaction effects of residues within AcEst1. A robust gradient boosting regression tree model was trained to facilitate stereodivergent evolution, resulting in the enhanced enantioselectivity of AcEst1 towards CHCE. Through this approach, we successfully obtained two stereocomplementary variants, DR3 and DS6, demonstrating significantly increased and reversed enantioselectivity. Notably, DR3 and DS6 exhibited utility in the enantioselective hydrolysis of various symmetric esters. Comprehensive kinetic parameter analysis, molecular dynamics simulations, and QM/MM calculations provided insights into the kinetic and thermodynamic aspects underlying the manipulated enantioselectivity of DR3 and DS6.
DNA-Methyaltion-Based Deep Learning for Precision Classification of Central Nervous System Tumors: A Comparative Study
Authors: Orr Brent , Tran Quynh , Breuer Alex , Lin Tong , Tatevossian Ruth , Allen Sariah , Clay Michael , Furtado Larissa , Chen Mark , Hedges Dale , Michael Tylman , Robinson Giles , Northcott Paul , Gajjar Amar , Azzato Elizabeth , Shurtleff Sheila , Ellison David , Pounds Stanley 
Published: February 2024

Abstract

As part of the advancement in therapeutic decision-making for brain tumor patients at St. Jude Children’s Research Hospital (SJCRH), we develop and compare the performance of three classification models: a deep learning neural network (NN), an exact bootstrap k-nearest neighbor (kNN), and a random forest classifier (RF) model to predict the 82 molecularly distinct central nervous system (CNS) tumor classes based on DNA-methylation profiles of 2,801 patients. We validate their classification accuracy, precision, and recall with 2,054 samples from two independent cohorts. Although all models perform robustly to missing data, the NN model achieves the highest classification accuracy and maintains better balance between precision and recall than kNN and RF. Average precision and recall of NN reduce to that of RF and kNN only when tumor purity was less than 50%. In conclusion, DNA-methylation based deep learning approach provides the most potential advancement toward precision medicine for brain tumors.
Human manipulation strategy when changing object deformability and task properties
Authors: Mazzeo A. , Uliano M. , Mucci P. , Penzotti M. , Angelini L. , Cini F. , Craighero L. , Controzzi M. 
Published: February 2024

Abstract

Robotic literature widely addresses deformable object manipulation, but few studies analyzed human manipulation accounting for different levels of deformability and task properties. We asked participants to grasp and insert rigid and deformable objects into holes with varying tolerances and depths, and we analyzed the grasping behavior, the reaching velocity profile, and completion times. Results indicated that the more deformable the object is, the nearer the grasping point is to the extremity to be inserted. For insertions in the long hole, the selection of the grasping point is a trade-off between task accuracy and the number of re-grasps required to complete the insertion. The compliance of the deformable object facilitates the alignment between the object and the hole. The reaching velocity profile when increasing deformability recalls the one observed when task accuracy and precision decrease. Identifying human strategy allows the implementation of human-inspired high-level reasoning algorithms for robotic manipulation.
A Multi-Behaviour Longitudinal Study for Predicting Sustainable Clothing Purchasing: The Moderating Effect of Pro-Environmental Identity
Authors: Carfora Valentina , Buscicchio Giulia , Catellani Patrizia 
Published: February 2024

Abstract

Previous research investigated the impact of psychosocial predictors (e.g. attitude, social and moral norm, perceived behavioural control, intention) on sustainable clothing purchasing behaviour. To date, no studies considered whether pro-environmental self-identity moderates the effects of these predictors on behaviour. In this study, we adopted an intrapersonal approach to examine the effects of pro-environmental self-identity on different behaviours and a longitudinal design to assess the moderating role of pro-environmental self-identity in predicting intentions and behaviours, controlling for past behaviour. 250 participants completed a first questionnaire designed to measure the Theory of Planned Behaviour constructs related to three different sustainable clothing purchase behaviours. One month later, the participants completed a second questionnaire in which they assessed their self-assessment of these behaviours. The results showed that for all behaviours, affective attitude influenced behaviour positively, while cognitive attitude had a negative influence. The influence of previous behaviours increased with a decrease in pro-environmental self-identity.
An encryption algorithm for color images based on an improved dual-chaotic system combined with DNA encoding
Authors: Li Rongbin , Liu Tingting , Yin Jun 
Published: February 2024

Abstract

In order to bolster the security of image encryption, this investigation presents a color image encryption algorithm founded on an improved dual-chaotic system integrated with DNA encoding. The initial step involves formulating an improved Logistic chaotic system, permitting arbitrary real numbers for the mapping range, initial values, and parameter values. This enhanced Logistic chaotic system, in conjunction with initial values from the hyper-chaotic Chen system, is derived by integrating the plaintext image, thereby generating keys associated with the plaintext. Subsequently, the image undergoes block encryption utilizing DNA encoding. Ultimately, row-column permutations are executed utilizing the chaotic sequence generated by the improved Logistic chaotic system. In the security analysis of the ciphertext image, the algorithm delineated in this paper showcases robustness and security, adeptly thwarting various well-known attacks. It outperforms other algorithms in terms of comprehensive performance.
Reduced order modeling of blood perfusion in parametric multipatch liver lobules
Authors: Siddiqui Ahsan Ali , Jessen Etienne , Stoter Stein K.F. , Néron David , Schillinger Dominik 
Published: February 2024

Abstract

In this paper, we present a computationally efficient reduced order model for obtaining blood perfusion profiles within parametric functional units of the liver called ‘lobules’. We consider Darcy’s equation in two-dimensional hexagonal lobule domains with six flow inlets and one outlet, whose positions are parameterized to represent varying lobule geometries. To avoid the meshing effort for every new lobule domain, we map the parametric domain onto a single reference domain. By making use of the contra-variant Piola mapping, we represent solutions of the parametric domains in the reference domain. We then construct a reduced order model via proper orthogonal decomposition (POD). Additionally, we employ the discrete empirical interpolation method (DEIM) to treat the non-affine parameter dependence that appears due to the geometric mapping. For sampling random shapes and sizes of lobules, we generate Voronoi diagrams (VD) from Delaunay triangulations and use an energy minimization problem to control the packing of the lobule structures. To reduce the dimension of the parameterized problem, we exploit the mesh symmetry of the full lobule domain to split the full domain into six rotationally symmetric subdomains. We then use the same set of reduced order basis (ROB) functions within each subdomain for the construction of the reduced order model. We close our study by a thorough investigation of the accuracy and computational efficiency of the resulting reduced order model.
Disrespectful Care Towards Mothers Giving Birth at Selected Hospital of Kigali/Rwanda
Authors: Muhayimana Alice , Kearns Irene Josephine , Nkurunziza Aimable , Tengera Olive , Uwase Aline 
Published: February 2024

Abstract
Background
Over the past decade, global public health has increasingly focused on studying mistreatment of women during facility-based childbirth. However, in Rwanda, research on disrespectful care experienced by mothers during childbirth remains limited, indicating the necessity for further studies.
Methods
We conducted a cross-sectional study in a selected district hospital in Kigali, Rwanda. We employed systematic random sampling to select 246 mothers who had recently delivered at the study site and were discharged from the hospital but still on the premises. Descriptive statistics were utilized, and a summation score of nine items of disrespect was calculated to determine our outcome of interest. Subsequently, we dichotomized the outcome. Additionally, we employed chi-square analysis and logistic regression to identify predictors of disrespect.
Results
The prevalence of disrespect was found to be 61.38%, with 28.86% of participants reporting experiencing disrespect once, and 32.52% reporting experiencing it two to eight times. Participants experienced disrespect between one and eight times. The most prevalent forms of disrespect experienced were undignified care (30.89%), abandonment (30.49%), and lack of information on received care (26.42%).
Conclusion and Recommendations
Disrespect remains a significant issue in our study setting, emphasizing the need for interventions to mitigate this problem by enhancing accountability mechanisms among healthcare providers working in maternity services.
Assessment of Factors Affecting Infants Mortality in Sudan: Application of Generalized Additive Model
Authors: Ayele Dawit , Mohammed Mohammed Omar Musa , Abdallah Ahmed Saied Rahama Abdallah 
Published: February 2024

Abstract

Background The evaluation of the factors influencing infant mortality entails examining the various factors that contribute to the high rate of infant deaths in Susan. These factors encompass access to healthcare services, nutritional status, sanitation, maternal health, vaccination, and socio-economic circumstances. This study aims to assess the factors affecting infant mortality in the Gezira state in Sudan. Methods The study adopted the questionnaire as a tool for data collection. The sample size reached 322 participants from Sudan, mainly the localities in Gezira state. The study applied the Generalized Additive Model. Results The study results revealed that the effects of socio-economic, demographic, and health factors have been identified using the Generalized Additive Model with non-parametric age at first marriage, current age of the mother, and child age. In addition to these effects, other parametric effects included in the model were residence, nature of the child, sex of the child, mother follow-up, place of antenatal care, place of child delivery, breastfeeding from the breast only, child infected with malaria, child suffered from malnutrition, child suffered from septicemia, child suffered from cough and child suffered from pneumonia. In addition to the main effects, nine two-way interaction effects were included in the model. Also, infant mortality is high for poor economic backgrounds. Moreover, giving birth at an early age showed an increased risk of infant mortality. In addition, for older mothers, the chance of a child dying before reaching age one is lower.
An intramedullary spinal cord abscess and concurrent brain abscess caused by Klebsiella pneumoniae: a case report
Authors: Li Jun-ying , Li Jun-hong , Chen Lu-xi , Du Yang , Zhang Wen-Min , Wang Wei-dong , Ding Xin , Deng Bing 
Published: February 2024

Abstract

Background
Intramedullary spinal cord abscess (ISCA) is a rare infection of the central nervous system, particularly when it co-occurs with a brain abscess. Klebsiella pneumoniae, commonly causing pneumonia and urinary tract infections, can lead to severe infections in individuals with compromised immunity. Here, we present a rare case of an adult with cervical and thoracic ISCA along with a brain abscess, all caused by Klebsiella pneumoniae.
Case presentation
A middle-aged male was admitted to our hospital after experiencing fever, headache, neck pain and weakness in the left upper limb for two weeks. Successively diagnostic procedures included head and cervical spine MRI with diffusion- weighted imaging (DWI) and susceptibility-Weighted Imaging (SWI), as well as pus culture and cerebrospinal fluid (CSF) next-generation sequencing (NGS). The patient was diagnosed as an intramedullary spinal cord abscess (ISCA) and brain abscess infected by Klebsiella pneumonia. Treatment involved Meropenem for anti-infection and surgical intervention. Ultimately, the patient experienced reduced headache and significant improvement in left limb muscle strength post-surgery.
Conclusion
This case emphasizes the importance of early qualitative diagnosis and timely surgical interventions.
Screening of Candida spp. in wastewater in Brazil: Workflow for monitoring as strategy of One Health approach
Authors: Moreira Danielly Corrêa- , Costa Gisela Lara , Neto Reginaldo Gonçalves Lima , Pinto Tatiana , Salomão Bruna , Fumian Tulio Machado , Mannarino Camille Ferreira , Prado Tatiana , Miagostovich Marize Pereira , Ramos Lívia Souza , Santos André Luis Souza dos , Oliveira Manoel Marques Evangelista 
Published: February 2024

Abstract
The increase in global temperature, caused by the release of greenhouse gases, favors the pathogenic potential of fungi that, by adapting to higher temperatures in the environment, developed tolerance to the temperatures of mammals. Fungal diseases are frequently associated to poverty and, consequently, precarious conditions of hygiene and sanitation, extremely impaired by COVID-19 pandemics. Additionally, COVID-19 patients can develop a diffuse alveolar damage with severe inflammatory exudation. Dexamethasone, a corticosteroid largely used in the treatment of COVID-19, promotes an immunosuppression profile that facilitates the infection by opportunistic fungi, as Candida spp. In this work, we analyzed the prevalence of Candida yeasts in wastewater samples collected for tracking viral genetical material during COVID-19 pandemic. For this, yeasts obtained were identified by polyphasic taxonomy. Subsequently, the production of biofilm and hydrolytic enzymes, which are well-known virulence attributes, were investigated. Our results showed that all Candida spp. were able to form biofilm and had moderate activity to produce hydrolytic enzymes. We also proposed a workflow for monitoring wastewater with the use of Colony PCR in instead of conventional PCR, since this technique is fast, cheap inexpensive and reliable, improving an accurate on taxonomy identification of yeast in environmental samples, contributing to environmental monitoring as part of the One Health approach.
Saliva, plasma, and multi-fluid metabolomic profiles of excess adiposity and their associations with diabetes progression among Puerto Ricans
Authors: Bhupathiraju Shilpa , Wang Zicheng , Haslam Danielle , Sawicki Caleigh , Liang Liming , Wong David , Joshipura Kaumudi , Rivas-Tumanyan Sona , Hu Frank , Clemente Jose , Chavarro Jorge 
Published: February 2024

Abstract
Introduction:
Plasma metabolomic profiles of BMI are associated with type 2 diabetes (T2D) risk, but none have examined saliva or combined information from multiple biofluids. Our aim was to characterize saliva, plasma, and plasma-saliva multi-fluid metabolomic profiles of BMI and waist circumference (WC) and examine their associations with diabetes progression.
Methods
We included 911 participants from the San Juan Overweight Adult Longitudinal Study, a 3-year prospective cohort of overweight Puerto Ricans. At baseline, using LC-MS, we quantified metabolites from saliva (n = 635) and plasma (n = 1,051). We used elastic net regression with 10-fold cross-validation to identify features from saliva, plasma, and saliva and plasma (multi-fluid) that were predictive of BMI and WC. We used Cox-proportional hazard models to evaluate associations between metabolomic profiles and diabetes progression, adjusting for age, sex, socioeconomic factors, lifestyle, and medication use.
Results
For BMI metabolomic profiles, we identified 207 metabolites in plasma, 118 metabolites in saliva, and 225 in the multi-fluid profile. For WC, we identified 157, 89, and 210 metabolites for saliva, plasma, and multi-fluid profiles, respectively. Highly positively weighted metabolites across all BMI and WC metabolomic profiles included those in pathways of alanine and aspartate metabolism, purine metabolism, and sphingomyelins. Each SD increase in saliva, but not plasma or multi-fluid, metabolic profile of BMI was significantly associated with all stages of diabetes progression. Saliva, but not plasma or multi-fluid, metabolomic profile of WC was significantly associated with progression from pre-diabetes to T2D. All associations became stronger after further adjustment for anthropometric measures of BMI and WC.
Conclusion
Saliva is an underexplored and easily accessible biofluid to measure metabolites that are reflective of adiposity measures. Validation in future studies will confirm our findings that saliva, plasma, and multi-fluid metabolites can supplement measures of BMI and WC to better predict diabetes progression among overweight and obese Puerto Rican adults.
Spin wave-driven variable-phase mutual synchronization in spin Hall nano-oscillators
Authors: Kumar Akash , Chaurasiya Avinash , González Victor , Behera Nilamani , Khymyn Roman , Awad Ahmad , Åkerman Johan 
Published: February 2024

Abstract

Spin-orbit torque can drive auto-oscillations of propagating spin wave (PSW) modes in nano-constriction spin Hall nano-oscillators (SHNOs). These modes allow both long-range coupling and the potential of controlling its phase—critical aspect for nano-magnonics, spin wave logic, and Ising machines. Here, we demonstrate PSW-driven variable-phase coupling between two nano-constriction SHNOs and study how their separation and the PSW wave vector impact their mutual synchronization. In addition to ordinary in-phase mutual synchronization, we observe, using both electrical measurements and phase-resolved μ-Brillouin Light Scattering microscopy, mutual synchronization with a phase that can be tuned from 0 to π using the drive current or the applied field. Micromagnetic simulations corroborate the experiments and visualize how the PSW patterns in the bridge connecting the two nano-constrictions govern the coupling. These results advance the capabilities of mutually synchronized SHNOs and open up new possibilities for applications in spin wave logic, unconventional computing, and Ising Machines.
Quantum phase transitions and composite excitations of antiferromagnetic quantum spin trimer chains in a magnetic field
Authors: Yao Dao-Xin , Cheng Jun-Qing , Ning Zhi-Yao , Wu Han-Qing 
Published: February 2024

Abstract

Motivated by recent advancements in theoretical and experimental studies on the high-energy excitations, we theoretically explore the quantum phase transitions and composite excitations of the antiferromagnetic trimer chains in a magnetic field using the exact diagonalization, density matrix renormalization group, time-dependent variational principle and cluster perturbation theory. We utilize the entanglement entropy to uncover the phase diagram, encompassing the XY-I, $1/3$ magnetization plateau, XY-II and ferromagnetic phases. The critical XY-I and XY-II phases are both described by the conformal field theory with the central charge $c \simeq 1$. We reveal the diverse features of spin dynamics in various phases by using the dynamical structure factor. In the weak intertrimer interaction regime, we identify the intermediate-energy and high-energy modes in the XY-I and $1/3$ magnetization plateau phases as the internal trimer excitations, corresponding to the propagation of doublon and quarton, respectively. Notably, the magnetic field splits the high-energy spectra into two branches labeled as the upper quarton and lower quarton. Furthermore, we also explore the spin dynamics of a trimerized model closely related to the quantum magnet \ce{Na_2Cu_3Ge_4O_12}, and discuss the possibility of the quarton Bose-Einstein condensation. Our results can be verified in the inelastic neutron scattering experiments and provide deep insights for exploring the high-energy exotic excitations.
Determinants to Continuation on Hiv Pre-exposure Propylaxis Among Female Sex Workers at a Referral Hospital in Uganda: a Mixed Methods Study Using Com-b Model
Authors: Kawuma Samuel , Katwesigye Rogers , Walusaga Happy , Akatukunda Praise , Nangendo Joan , Kabugo Charles , Kamya Moses R. , Semitala Fred C. 
Published: February 2024

Abstract

Background
Female sex workers (FSWs) have the highest HIV prevalence in Uganda. Pre exposure prophylaxis (PrEP) has been recommended as part of the HIV combination prevention strategy, with improved patient initiation, but continuation on the service is low. We evaluated PrEP continuation among FSWs and explored potential determinants of PrEP continuation within a public referral hospital in Urban Uganda.
Methods
An explanatory sequential mixed method study was conducted at Kiruddu National referral hospital in Uganda. Secondary data on social demographic characteristics and follow up outcomes of at least one year was collected for all FSWs who were initiated PrEP between May 2020 and April 2021.We used Kaplan–Meier survival analysis to evaluate continuation on PrEP from time of initiation and follow-up period. The capability, opportunity, and motivation to change behaviour model was used to explore perspectives and practices of FSWs (n = 24) and health care providers (n = 8) on continuation on PrEP among FSWs, using semi structured interviews. The qualitative data was deductively coded and analyzed thematically, categorizing the themes related to PrEP continuation as facilitators and barriers.
Results
Of the 292 FSWs initiated on PrEP during this period, 101 (34.6) % were active on PrEP, 137 (46.9%) were lost to follow-up, 45 (15.4%) were no longer eligible to continue PrEP, eight (2.7%) were transferred out and one (0.3%) had died. Median survival time on PrEP was 15 months (Interquartile range IQR, 3–21). The continuation rates on PrEP at six (6) and 12 months were, 61.1% and 53.1%, respectively. Facilitators of PrEP continuation included awareness of risk associated with sex work, integration of PrEP with other HIV prevention services, presence of PrEP Peer support and use of Drop-in centers. The barriers included low community awareness about PrEP, high mobility of sex workers, substance abuse, and the unfavorable daytime clinic schedules.
Conclusion
Continuation on PrEP remains low among FSWs. Interventions for PrEP continuation should address barriers such as low community awareness on PrEP, substance abuse and restrictive health facility policies for scale of the PrEP program among FSWs in Uganda. Integration of PrEP with other services and scale up of community PrEP delivery structures may improve its continuation.