bluuebunny/crossref_metadata_2025_split huggingface dataset:
Elemental partitioning-mediated crystalline-to-amorphous phase transformation under quasi-static deformation
Authors: Wu Ge , Liu Chang , Yan Yong-Qiang , Liu Sida , Ma Xinyu , Yue Shengying , Shan Zhi-Wei 
Published: February 2024

AbstractThe transformation induced plasticity phenomenon occurs when one phase transforms to another one during plastic deformation, which is usually diffusionless. Here we present elemental partitioning-mediated crystalline-to-amorphous phase transformation during quasi-static plastic deformation, in an alloy in form of a Cr-Ni-Co (crystalline)/Zr-Ti-Nb-Hf-Ni-Co (amorphous) nanolaminated composite, where the constitute elements of the two phases have large negative mixing enthalpy. Upon plastic deformation, atomic intermixing occurs between adjacent amorphous and crystalline phases due to extensive rearrangement of atoms at the interfaces. The large negative mixing enthalpy among the constituent elements promotes amorphous phase transformation of the original crystalline phase, which shows different composition and short-range-order structure compared with the other amorphous phase. The reduced size of the crystalline phase shortens mean-free-path of dislocations, facilitating strain hardening. The enthalpy-guided alloy design based on crystalline-to-amorphous phase transformation opens up an avenue for the development of crystal-glass composite alloys with ultrahigh strength and large plasticity.
Natural diversity screening, assay development, and characterization of nylon-6 enzymatic depolymerization
Authors: Bell Elizabeth L. , Rosetto Gloria , Ingraham Morgan A. , Ramirez Kelsey J. , Lincoln Clarissa , Clarke Ryan W. , Gado Japheth E. , Lilly Jacob L. , Kucharzyk Katarzyna H. , Erickson Erika , Beckham Gregg T. 
Published: February 2024

AbstractSuccesses in biocatalytic polyester recycling have raised the possibility of deconstructing alternative polymers enzymatically, with polyamide (PA) being a logical target due to the array of amide-cleaving enzymes present in nature. Here, we screen 40 potential natural and engineered nylon-hydrolyzing enzymes (nylonases), using mass spectrometry to quantify eight compounds resulting from enzymatic nylon-6 (PA6) hydrolysis. Comparative time-course reactions incubated at 40-70 °C showcase enzyme-dependent variations in product distributions and extent of PA6 film depolymerization, with significant nylon deconstruction activity appearing rare. The most active nylonase, a NylCK variant we rationally thermostabilized (an N-terminal nucleophile (Ntn) hydrolase, NylCK-TS, Tm = 87.4 °C, 16.4 °C higher than the wild-type), hydrolyzes 0.67 wt% of a PA6 film. Reactions fail to restart after fresh enzyme addition, indicating that substrate-based limitations, such as restricted enzyme access to hydrolysable bonds, prohibit more extensive deconstruction. Overall, this study expands our understanding of nylonase activity distribution, indicates that Ntn hydrolases may have the greatest potential for further development, and identifies key targets for progressing PA6 enzymatic depolymerization, including improving enzyme activity, product selectivity, and enhancing polymer accessibility.
Exploring the future adult vaccine landscape—crowded schedules and new dynamics
Authors: Jones Charles H. , Jenkins Matthew P. , Adam Williams B. , Welch Verna L. , True Jane M. 
Published: February 2024

AbstractAmidst the backdrop of the COVID-19 pandemic, vaccine innovation has garnered significant attention, but this field was already on the cusp of a groundbreaking renaissance. Propelling these advancements are scientific and technological breakthroughs, alongside a growing understanding of the societal and economic boons vaccines offer, particularly for non-pediatric populations like adults and the immunocompromised. In a departure from previous decades where vaccine launches could be seamlessly integrated into existing processes, we anticipate potentially than 100 novel, risk-adjusted product launches over the next 10 years in the adult vaccine market, primarily addressing new indications. However, this segment is infamous for its challenges: low uptake, funding shortfalls, and operational hurdles linked to delivery and administration. To unlock the societal benefits of this burgeoning expansion, we need to adopt a fresh perspective to steer through the dynamics sparked by the rapid growth of the global adult vaccine market. This article aims to provide that fresh perspective, offering a detailed analysis of the anticipated number of adult vaccine approvals by category and exploring how our understanding of barriers to adult vaccine uptake might evolve. We incorporated pertinent insights from external stakeholder interviews, spotlighting shifting preferences, perceptions, priorities, and decision-making criteria. Consequently, this article aspires to serve as a pivotal starting point for industry participants, equipping them with the knowledge to skillfully navigate the anticipated surge in both volume and complexity.
Silicon photonics-based high-energy passively Q-switched laser
Authors: Singh Neetesh , Lorenzen Jan , Sinobad Milan , Wang Kai , Liapis Andreas C. , Frankis Henry C. , Haugg Stefanie , Francis Henry , Carreira Jose , Geiselmann Michael , Gaafar Mahmoud A. , Herr Tobias , Bradley Jonathan D. B. , Sun Zhipei , Garcia-Blanco Sonia M. , Kärtner Franz X. 
Published: February 2024

AbstractChip-scale, high-energy optical pulse generation is becoming increasingly important as integrated optics expands into space and medical applications where miniaturization is needed. Q-switching of the laser cavity was historically the first technique to generate high-energy pulses, and typically such systems are in the realm of large bench-top solid-state lasers and fibre lasers, especially in the long wavelength range >1.8 µm, thanks to their large energy storage capacity. However, in integrated photonics, the very property of tight mode confinement that enables a small form factor becomes an impediment to high-energy applications owing to small optical mode cross-sections. Here we demonstrate a high-energy silicon photonics-based passively Q-switched laser with a compact footprint using a rare-earth gain-based large-mode-area waveguide. We demonstrate high on-chip output pulse energies of >150 nJ and 250 ns pulse duration in a single transverse fundamental mode in the retina-safe spectral region (1.9 µm), with a slope efficiency of ~40% in a footprint of ~9 mm2. The high-energy pulse generation demonstrated in this work is comparable to or in many cases exceeds that of Q-switched fibre lasers. This bodes well for field applications in medicine and space.
PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications
Authors: Korlepara Divya B. , C. S. Vasavi , Srivastava Rakesh , Pal Pradeep Kumar , Raza Saalim H. , Kumar Vishal , Pandit Shivam , Nair Aathira G. , Pandey Sanjana , Sharma Shubham , Jeurkar Shruti , Thakran Kavita , Jaglan Reena , Verma Shivangi , Ramachandran Indhu , Chatterjee Prathit , Nayar Divya , Priyakumar U. Deva 
Published: February 2024

AbstractComputing binding affinities is of great importance in drug discovery pipeline and its prediction using advanced machine learning methods still remains a major challenge as the existing datasets and models do not consider the dynamic features of protein-ligand interactions. To this end, we have developed PLAS-20k dataset, an extension of previously developed PLAS-5k, with 97,500 independent simulations on a total of 19,500 different protein-ligand complexes. Our results show good correlation with the available experimental values, performing better than docking scores. This holds true even for a subset of ligands that follows Lipinski’s rule, and for diverse clusters of complex structures, thereby highlighting the importance of PLAS-20k dataset in developing new ML models. Along with this, our dataset is also beneficial in classifying strong and weak binders compared to docking. Further, OnionNet model has been retrained on PLAS-20k dataset and is provided as a baseline for the prediction of binding affinities. We believe that large-scale MD-based datasets along with trajectories will form new synergy, paving the way for accelerating drug discovery.
Tracking an untracked space debris after an inelastic collision using physics informed neural network
Authors: M Harsha , Singh Gurpreet , Kumar Vinod , Buduru Arun Balaji , Biswas Sanat K. 
Published: February 2024

AbstractWith the sustained rise in satellite deployment in Low Earth Orbits, the collision risk from untracked space debris is also increasing. Often small-sized space debris (below 10 cm) are hard to track using the existing state-of-the-art methods. However, knowing such space debris’ trajectory is crucial to avoid future collisions. We present a Physics Informed Neural Network (PINN)—based approach for estimation of the trajectory of space debris after a collision event between active satellite and space debris. In this work, we have simulated 8565 inelastic collision events between active satellites and space debris. To obtain the states of the active satellite, we use the TLE data of 1647 Starlink and 66 LEMUR satellites obtained from space-track.org. The velocity of space debris is initialized using our proposed velocity sampling method, and the coefficient of restitution is sampled from our proposed Gaussian mixture-based probability density function. Using the velocities of the colliding objects before the collision, we calculate the post-collision velocities and record the observations. The state (position and velocity), coefficient of restitution, and mass estimation of un-tracked space debris after an inelastic collision event along with the tracked active satellite can be posed as an optimization problem by observing the deviation of the active satellite from the trajectory. We have applied the classical optimization method, the Lagrange multiplier approach, for solving the above optimization problem and observed that its state estimation is not satisfactory as the system is under-determined. Subsequently, we have designed Deep Neural network-based methods and Physics Informed Neural Network (PINN) based methods for solving the above optimization problem. We have compared the performance of the models using root mean square error (RMSE) and interquartile range of the predictions. It has been observed that the PINN-based methods provide a better estimation performance for position, velocity, mass and coefficient of restitution of the space debris compared to other methods.
Gender differences in pain perception among burning mouth syndrome patients: a cross-sectional study of 242 men and 242 women
Authors: Calabria Elena , Canfora Federica , Leuci Stefania , Coppola Noemi , Pecoraro Giuseppe , Giudice Amerigo , Antonelli Alessandro , Aria Massimo , D’Aniello Luca , Mignogna Michele Davide , Adamo Daniela 
Published: February 2024

AbstractSeveral orofacial painful conditions are influenced by gender-related factors, but no studies are available with regard to Burning Mouth Syndrome (BMS). The present study aimed at investigating gender differences among BMS patients and their influence on pain perception. 242 BMS males (BMSm) and 242 BMS females (BMSf) matched for age were consecutively enrolled. Sociodemographic and clinical characteristics were recorded and the numeric rating scale (NRS), the Total Pain Rating Index (T-PRI), the Hamilton rating scale for anxiety and depression (HAM-A, HAM-D), the Pittsburgh sleep quality index (PSQI) and the Epworth sleepiness scale (ESS) were administered. The BMSm presented statistically significant higher levels of education and rate of employment compared to the BMSf (p-values: 0.001**). Moreover, the BMSm were greater consumers of alcohol and had a higher BMI than the BMSf (p-values: < 0.001**, 0.034*). With respect to systemic comorbidities, cardiovascular diseases were statistically more prevalent among the BMSm, while hypothyroidism was more frequent in the BMSf (p-vales: < 0.001**). No differences were noted between the two groups in terms of oral symptoms and in the median scores of NRS, T-PRI, HAM-A, HAM-D, PSQI and ESS. Interestingly, the multivariate regression analysis revealed that, while anxiety, high BMI, poor sleep and high level of T-PRI were correlated to the intensity of pain (NRS) in both groups, low education was additional predictor of pain in BMSf. Further, depression, alcohol and intensity of pain were factors positively associated to the quality of pain (T-PRI) in the BMSm, whereas low education, non-married status and NRS were correlated to the T-PRI, in the BMSf. Surprisingly, smoking was inversely correlated to the intensity of pain and quality of pain respectively in BMSf and BMSm. Sociodemographic and risk factors were found to differently influence pain perception in BMSm and BMSf. Therefore, clinicians should take into account gender differences in the assessment of BMS patients to better tailor the overall pain management.
Henri Cochet's theory of angles in tennis (1933) reveals a new facet of anticipation
Authors: Benguigui Nicolas , Rioult François , Kauffmann François , Miller-Dicks Matt , Murphy Colm P. 
Published: February 2024

AbstractIn this study, we tested the theory of angles that was proposed almost a century ago by the tennis player Henri Cochet. This theory proposes that expert tennis players should position themselves on the bisector of the angle of the opponent’s possibilities in order to optimize shot return, suggesting a geometric occupation of the court relative to the opponent's affordances; namely what he/she is capable of doing. We tested this hypothesis by analysing player and ball positioning data from professional tennis matches recorded with a Hawk-Eye system. We compared this hypothesis with two alternative computational and probabilistic hypotheses which would consist in positioning oneself on the average or the median of the shots usually played from a given location. The results show that expert tennis players apply the principles of the theory of angles and thus confirm Henri Cochet's intuition. That is, for lateral court positioning, a geometric strategy is deemed optimal by expert players. It also appears that the more experienced the players are, the more precise their application of this strategy becomes.
Mesh-based GNN surrogates for time-independent PDEs
Authors: Gladstone Rini Jasmine , Rahmani Helia , Suryakumar Vishvas , Meidani Hadi , D’Elia Marta , Zareei Ahmad 
Published: February 2024

AbstractPhysics-based deep learning frameworks have shown to be effective in accurately modeling the dynamics of complex physical systems with generalization capability across problem inputs. However, time-independent problems pose the challenge of requiring long-range exchange of information across the computational domain for obtaining accurate predictions. In the context of graph neural networks (GNNs), this calls for deeper networks, which, in turn, may compromise or slow down the training process. In this work, we present two GNN architectures to overcome this challenge—the edge augmented GNN and the multi-GNN. We show that both these networks perform significantly better than baseline methods, such as MeshGraphNets, when applied to time-independent solid mechanics problems. Furthermore, the proposed architectures generalize well to unseen domains, boundary conditions, and materials. Here, the treatment of variable domains is facilitated by a novel coordinate transformation that enables rotation and translation invariance. By broadening the range of problems that neural operators based on graph neural networks can tackle, this paper provides the groundwork for their application to complex scientific and industrial settings.
Effects of exercise-based interventions on gluteal tendinopathy. Systematic review with meta-analysis
Authors: Patricio Cordeiro Thaisy Thuany , Rocha Emannuel Alcides Bezerra , Scattone Silva Rodrigo 
Published: February 2024

AbstractThe objective of this review was to evaluate the effect of exercise on pain intensity, function, and quality of life in individuals with gluteal tendinopathy. Searches were carried out in PUBMED, EMBASE, CINAHL, Cochrane Library, and PEDro databases. Randomized or quasi-randomized controlled trials were included. Five studies met the eligibility criteria, comparing exercise-based interventions with minimal interventions and/or corticosteroid injections. Three studies, involving 383 participants, were included in the quantitative analysis. Meta-analyses showed that exercise is superior to minimal intervention for function in short-term [mean difference (MD) = 10.24; 95% confidence interval (95%CI) = 5.98, 14.50) and long-term (MD = 6.54; 95%CI = 1.88, 11.21]). However, no difference was observed for quality of life in the short [standardized mean difference (SMD) = 0.33; 95%CI = −0.29, 0.94] and long-term (SMD = 0.11; 95%CI = −0.16, 0.37). The effect of exercise was no different from that of corticosteroid injections for pain intensity in the short (MD = 1.25; 95%CI = −3.56, 6.05) and long-term (MD = −1.37; 95%CI = −3.72, 0.98]). In conclusion, exercise is superior to minimal interventions for function in the short- and long-term in individuals with gluteal tendinopathy. Exercise and corticosteroid injections had similar effects on pain intensity, however, exercise showed a higher treatment success rate when compared to corticosteroid injections in this population. The GRADE analysis revealed that the certainty of the evidence ranges from low to very low, therefore, large high-quality randomized controlled trials are recommended.PROSPERO registration number: CRD42021242853.
Mobile app activity engagement by cancer patients and their caregivers informs remote monitoring
Authors: Yunis Reem , Fonda Stephanie J. , Aghaee Sara , Kubo Ai , Davis Sharon W. , Liu Raymond , Neeman Elad , Oakley-Girvan Ingrid 
Published: February 2024

AbstractMobile phone applications (“apps”) are potentially an effective, low-burden method to collect patient-reported outcomes outside the clinical setting. Using such apps consistently and in a timely way is critical for complete and accurate data capture, but no studies of concurrent reporting by cancer patient–caregiver dyads have been published in the peer-reviewed literature. This study assessed app engagement, defined as adherence, timing, and attrition with two smartphone applications, one for adult cancer patients and one for their informal caregivers. This was a single-arm, pilot study in which adult cancer patients undergoing IV chemotherapy or immunotherapy used the DigiBioMarC app, and their caregivers used the TOGETHERCare app, for approximately one month to report weekly on the patients’ symptoms and wellbeing. Using app timestamp metadata, we assessed user adherence, overall and by participant characteristics. Fifty patient–caregiver dyads completed the study. Within the one-month study period, both adult cancer patients and their informal caregivers were highly adherent, with app activity completion at 86% for cancer patients and 84% for caregivers. Caregivers completed 86% of symptom reports, while cancer patients completed 89% of symptom reports. Cancer patients and their caregivers completed most activities within 48 h of availability on the app. These results suggest that the DigiBioMarC and TOGETHERCare apps can be used to collect patient- and caregiver-reported outcomes data during intensive treatment. From our research, we conclude that metadata from mobile apps can be used to inform clinical teams about study participants' engagement and wellbeing outside the clinical setting.
Cellular senescence is associated with osteonecrosis of the femoral head while mesenchymal stem cell conditioned medium inhibits bone collapse
Authors: Okamoto Masanori , Nakashima Hiroaki , Sakai Kiyoshi , Takegami Yasuhiko , Osawa Yusuke , Watanabe Junna , Ito Sadayuki , Hibi Hideharu , Imagama Shiro 
Published: February 2024

AbstractOsteonecrosis of the femoral head (ONFH) is a type of ischemic osteonecrosis that causes pain, loss of function, and femoral head collapse. Here, we analyzed samples of femoral heads excised from patients with ONFH to clarify the relationship between ischemic osteonecrosis and cellular senescence. X-gal staining was strong and p16INK4a-positive cells were abundant in the transitional region of ONFH. The β-galactosidase-positive cells in the transitional region were also positive for nestin, periostin, or DMP-1. In contrast, no β-galactosidase-positive cells were detected in the healthy region. The senescence-associated p16INK4a, p21, and p53 were upregulated in ONFH tissue. We also examined and analyzed a mouse ischemic femoral osteonecrosis model in vivo to verify the association between ONFH and cellular senescence. Human mesenchymal stem cell-conditioned medium (MSC-CM) was administered to determine its therapeutic efficacy against cellular senescence and bone collapse. MSC-CM reduced the number of senescent cells and downregulated the aforementioned senescence-related genes. It also decreased the number of empty lacunae 4 weeks after ischemia induction and promoted bone formation. At 6 weeks post-surgery, MSC-CM increased the trabecular bone volume, thereby suppressing bone collapse. We conclude that cellular senescence is associated with ONFH and that MSC-CM suppresses bone collapse in this disorder.
Fluvastatin-induced myofibrillar damage is associated with elevated ROS, and impaired fatty acid oxidation, and is preceded by mitochondrial morphological changes
Authors: Al-Sabri Mohamed H. , Ammar Nourhane , Korzh Stanislava , Alsehli Ahmed M. , Hosseini Kimia , Fredriksson Robert , Mwinyi Jessica , Williams Michael J. , Boukhatmi Hadi , Schiöth Helgi B. 
Published: February 2024

AbstractPreviously, we showed that fluvastatin treatment induces myofibrillar damage and mitochondrial phenotypes in the skeletal muscles of Drosophila. However, the sequential occurrence of mitochondrial phenotypes and myofibril damage remains elusive. To address this, we treated flies with fluvastatin for two and five days and examined their thorax flight muscles using confocal microscopy. In the two-day fluvastatin group, compared to the control, thorax flight muscles exhibited mitochondrial morphological changes, including fragmentation, rounding up and reduced content, while myofibrils remained organized in parallel. In the five-day fluvastatin treatment, not only did mitochondrial morphological changes become more pronounced, but myofibrils became severely disorganized with significantly increased thickness and spacing, along with myofilament abnormalities, suggesting myofibril damage. These findings suggest that fluvastatin-induced mitochondrial changes precede myofibril damage. Moreover, in the five-day fluvastatin group, the mitochondria demonstrated elevated H2O2 and impaired fatty acid oxidation compared to the control group, indicating potential mitochondrial dysfunction. Surprisingly, knocking down Hmgcr (Drosophila homolog of HMGCR) showed normal mitochondrial respiration in all parameters compared to controls or five-day fluvastatin treatment, which suggests that fluvastatin-induced mitochondrial dysfunction might be independent of Hmgcr inhibition. These results provide insights into the sequential occurrence of mitochondria and myofibril damage in statin-induced myopathy for future studies.