bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Bioprinted Hydrogel Patch With Bioactive Glass: A New Frontier in Chronic Wound Healing
Authors: Petrachi T. , Portone A. , Bellucci D. , Pacchioni L. , Marra C. , De Santis G. , Rovati L. , Dominici M. , Veronesi E. , Cannillo V. 
Published: January 2025

ABSTRACTA wound, defined as a disruption in the continuity of the skin, is among the most common issues in the population and poses a significant burden on healthcare systems and economies worldwide. Despite the countless medical devices currently available to promote wound repair and skin regeneration, there is a growing demand for new skin devices that incorporate innovative biomaterials and advanced technologies. Bioglasses are biocompatible and bioactive materials capable of interacting with biological tissues. Due to their ability to promote fibroblast proliferation, angiogenesis, collagen production, and evade antibacterial activity, they have been suggested as key players in the skin regeneration process. Since their initial introduction, various compositions have been proposed depending on the clinical goal to be achieved. Recently, a novel bioglass composition named Bio_MS was found to exhibit significant bone regenerative potential. Given its peculiar composition characterized by strontium and magnesium, Bio_MS could also play a role in skin healing. In the present work, an innovative patch was designed by combining the attractive characteristics of Bio_MS with bioprinting technology. The regenerative potential of the Bio_MS patch was tested in an ex vivo cutaneous model using human skin in which an experimental wound was induced by sodium dodecyl sulfate incubation. After injury, the Bio_MS patch was able to restore skin architecture and enhance the epidermal barrier function. Additionally, the Bio_MS patch demonstrated therapeutic effects in both the epidermis and dermis, making it suitable not only for superficial lesions but also for deep wounds.
Evaluation of Cartilage‐Like Matrix Formation in a Nucleus Pulposus‐Derived Cartilage Analog Scaffold
Authors: Thomas Vishal Joseph , Buchweitz Nathan Foster , Wu Yongren , Mercuri Jeremy John 
Published: January 2025

ABSTRACTThe formation of fibrocartilage in microfracture (MFX) severely limits its long‐term outlook. There is consensus in the scientific community that the placement of an appropriate scaffold in the MFX defect site can promote hyaline cartilage formation and improve therapeutic benefit. Accordingly, in this work, a novel natural biomaterial—the cartilage analog (CA)—which met criteria favorable for chondrogenesis, was evaluated in vitro to determine its candidacy as a potential MFX scaffold. Human bone marrow stem cells (hBMSCs) were seeded onto the CA and cultured for 28 days in chondrogenic differentiation media. Sulfated glycosaminoglycan (sGAG) and hydroxyproline (HYP) contents were significantly higher than their non‐seeded counterparts on both Days 14 and 28 (average sGAG on Day 28: 73.26 vs. 23.82 μg/mg dry wt. of tissue; average HYP on Day 28: 56.19 vs. 38.80 ± 2.53 μg/mg dry wt. of tissue). Histological assessments showed cellular infiltration and abundant sGAG formation for seeded CAs at both time points with new cartilage‐like matrix filling up its laser‐drilled channels. Polarized light microscopy of picrosirius red stained samples showed collagen fibrils aligning along the path of the laser‐drilled channels. However, the seeded scaffolds were also found to have contracted by 20% by the end of the study with their average aggregate moduli significantly lower than non‐seeded controls (10.52 vs. 21.74 kPa). Nevertheless, the CA was ultimately found to support the formation of a cartilage‐like matrix, and therefore, merits consideration as a scaffold of interest for improving MFX.
goChem: A Composable Library for Multi‐Scale Computational Chemistry Data Analysis
Authors: Domínguez Moisés , A. Jiménez Verónica , Savasci Gökcen , Araya‐Osorio Rocío , Pesonen Janne , Mera‐Adasme Raúl 
Published: January 2025

ABSTRACTData analysis is a major task for Computational Chemists. The diversity of modeling tools currently available in Computational Chemistry requires the development of flexible analysis tools that can adapt to different systems and output formats. As a contribution to this need, we report the implementation of goChem, a versatile open‐source library for multiscale analysis of computational chemistry data. The library, written in and for the Go programming language, allows for easy integration of different levels of theory, in an easy‐to‐use API, allowing the development of both one‐use and complex analysis programs in Go. We describe the library and detail some selected applications that illustrate the capabilities and potential of this tool. The library is available at http://gochem.org.
Exploring Mechanism and Kinetics of 1,4‐Dioxane Oxidative Degradation by OH Radical: A Computational Quantum Chemistry Investigation
Authors: de Sousa Gustavo Gomes , Martins João B. L. , dos Santos Politi José Roberto 
Published: January 2025

ABSTRACTThis study aims to shed light on the mechanism and kinetics of 1,4‐dioxane degradation by hydroxyl radical (OH) across various solvation conditions to evaluate electronic and structural properties at the MP2/aug‐cc‐pVTZ level. Transition states (TS) structures determined in the gas phase and SMD solvation model reveal similar hydrogen abstraction patterns. In contrast, the explicit solvation model (ES) introduces significant changes, suggesting a kinetic preference for axial pathways. The reaction rate constants, employing Deformed Transition State Theory (d‐TST), are consistently higher for axial abstraction. The preference for axial hydrogen abstraction, solvation effects on transition states, and temperature‐dependent rate constants are highlighted. Furthermore, the identification of carbon–carbon orbital distortion suggests potential bond breakage. This research provides valuable insights into the reaction between 1,4‐dioxane and OH radical across different solvation models and enhances the understanding of the advanced oxidative process.
Photodissociation of Cr(CO)4bpy$$ \mathrm{Cr}{\left(\mathrm{CO}\right)}_4\mathrm{bpy} $$: A Non‐Adiabatic Dynamics Investigation
Authors: Ciborowski Bartosz , Vacher Morgane 
Published: January 2025

ABSTRACTCarbonyl complexes of metals with an α‐diimine ligand exhibit both emission and ligand‐selective photodissociation from MLCT states. Studying this photodissociative mechanism is challenging for experimental approaches due to an ultrafast femtosecond timescale and spectral overlap of multiple photoproducts. The photochemistry of a prototypical system is investigated with non‐adiabatic dynamic simulations. Obtained 86 fs lifetime of the bright state and 13% quantum yield are in good agreement with experimental data. The present simulations suggest a ballistic mechanism of photodissociation, which is irrespective of the occupied electronic state. This is in contrast to the previously established mechanism of competitive intersystem crossing and dissociation. Selectivity of axial photodissociation is shown to be caused by the absence of an avoided crossing in the equatorial direction.
A Cost‐Effective Computational Strategy for the Electronic Layout Characterization of a Second Generation Light‐Driven Molecular Rotary Motor in Solution
Authors: Carfora Raoul , Coppola Federico , Cimino Paola , Petrone Alessio , Rega Nadia 
Published: January 2025

ABSTRACTLight‐driven molecular rotary motors are nanometric machines able to convert light into unidirectional motions. Several types of molecular motors have been developed to better respond to light stimuli, opening new avenues for developing smart materials ranging from nanomedicine to robotics. They have great importance in the scientific research across various disciplines, but a detailed comprehension of the underlying ultrafast photophysics immediately after photo‐excitation, that is, Franck–Condon region characterization, is not fully achieved yet. For this aim, it is first required to rely on an accurate description at ab initio level of the system in this potential energy region before performing any further step, that is, dynamics. Thus, we present an extensive investigation aimed at accurately describing the electronic structure of low‐lying electronic states (electronic layout) of a molecular rotor in the Franck–Condon region, belonging to the class of overcrowded alkenes: 9‐(2‐methyl‐2,3‐dihydro‐1H‐cyclopenta[a]naphthalen‐1‐ylidene)‐9H‐fluorene. This system was chosen since its photophysics is very interesting for a more general understanding of similar compounds used as molecular rotors, where low‐lying electronic states can be found (whose energetic interplay is crucial in the dynamics) and where the presence of different substituents can tune the HOMO‐LUMO gap. For this scope, we employed different theory levels within the time‐dependent density functional theory framework, presenting also a careful comparison adopting very accurate post Hartree–Fock methods and characterizing also the different conformations involved in the photocycle. Effects on the electronic layout of different functionals, basis sets, environment descriptions, and the role of the dispersion correction were all analyzed in detail. In particular, a careful treatment of the solvent effects was here considered in depth, showing how the implicit solvent description can be accurate for excited states in the Franck–Condon region by testing both linear‐response and state‐specific formalisms. As main results, we chose two cost‐effective (accurate but relatively cheap) theory levels for the ground and excited state descriptions, and we also verified how choosing these different levels of theory can influence the curvature of the potential via a frequency analysis of the normal modes of vibrations active in the Raman spectrum. This theoretical survey is a crucial step towards a feasible characterization of the early stage of excited states in solution during photoisomerization processes wherein multiple electronic states might be populated upon the light radiation, leading to a future molecular‐level interpretation of time‐resolved spectroscopies.
Coherent Excitation of the CH Stretching Vibrations in C2H4+: The Role of the Derivative Coupling Studied by the Quantum Ehrenfest Method
Authors: Tran Thierry , Worth Graham A. , Robb Michael A. 
Published: January 2025

ABSTRACTWe report nonadiabatic dynamics computations on C2H4+ initiated on a coherent superposition of the five lowest cationic states, employing the Quantum Ehrenfest method. In addition to the totally symmetric carbon–carbon double bond stretch and carbon‐hydrogen stretches, we see that the three non‐totally symmetric modes become stimulated; torsion and three different CH stretching patterns. Thus, a coherent superposition of states, of the type involved in an attochemistry experiment, leads to the stimulation of specific non‐totally symmetric motions. The computations were also performed on the specific combination of the A and C states. In each case normal mode 9 (cis‐asymmetric H2CCH2 stretch), out of the set of non‐totally‐symmetric normal modes, dominates. Thus, we can steer the nuclear motion along specific non‐totally symmetric normal modes using a defined coherent superposition.
From Antipsychotic to Neuroprotective: Computational Repurposing of Fluspirilene as a Potential PDE5 Inhibitor for Alzheimer's Disease
Authors: Bhattacharya Kunal , Bhattacharjee Atanu , Chakraborty Manodeep , Das Dibyajyoti , Paudel Keshav Raj 
Published: January 2025

ABSTRACTPhosphodiesterase 5 (PDE5) inhibitors have shown great potential in treating Alzheimer's disease by improving memory and cognitive function. In this study, we evaluated fluspirilene, a drug commonly used to treat schizophrenia, as a potential PDE5 inhibitor using computational methods. Molecular docking revealed that fluspirilene binds strongly to PDE5, supported by hydrophobic and aromatic interactions. Molecular dynamics simulations confirmed that the fluspirilene–PDE5 complex is stable and maintains its structural integrity over time. Binding energy calculations further highlighted favorable interactions, indicating that the drug forms a strong and stable bond with PDE5. Additional analyses, including studies of protein dynamics and energy landscape mapping, revealed how the drug interacts dynamically with PDE5, adapting to different conformations and maintaining stability. These findings suggest that fluspirilene may modulate PDE5 activity, potentially offering therapeutic benefits for Alzheimer's disease. This study provides strong evidence for repurposing fluspirilene as a treatment for Alzheimer's and lays the foundation for further experimental and clinical investigations.
COX‐2 Inhibitor Prediction With KNIME: A Codeless Automated Machine Learning‐Based Virtual Screening Workflow
Authors: Ghosh Powsali , Kumar Ashok , Singh Sushil Kumar 
Published: January 2025

ABSTRACTCyclooxygenase‐2 (COX‐2) is an enzyme that plays a crucial role in inflammation by converting arachidonic acid into prostaglandins. The overexpression of enzyme is associated with conditions such as cancer, arthritis, and Alzheimer's disease (AD), where it contributes to neuroinflammation. In silico virtual screening is pivotal in early‐stage drug discovery; however, the absence of coding or machine learning expertise can impede the development of reliable computational models capable of accurately predicting inhibitor compounds based on their chemical structure. In this study, we developed an automated KNIME workflow for predicting the COX‐2 inhibitory potential of novel molecules by building a multi‐level ensemble model constructed with five machine learning algorithms (i.e., Logistic Regression, K‐Nearest Neighbors, Decision Tree, Random Forest, and Extreme Gradient Boosting) and various molecular and fingerprint descriptors (i.e., AtomPair, Avalon, MACCS, Morgan, RDKit, and Pattern). Post‐applicability domain filtering, the final majority voting‐based ensemble model achieved 90.0% balanced accuracy, 87.7% precision, and 86.4% recall on the external validation set. The freely accessible workflow empowers users to swiftly and effortlessly predict COX‐2 inhibitors, eliminating the need for any prior knowledge in machine learning, coding, or statistical modeling, significantly broadening its accessibility. While beginners can seamlessly use the tool as is, experienced KNIME users can leverage it as a foundation to build advanced workflows, driving further research and innovation.
Kotter's change management approach to transforming oral healthcare delivery: A case study
Authors: Patel Shalizeh , Gardner Amity L. , Valenza John A. , Novak Karen F. , Patel Tulsi , Hasbini Tala , Spears Robert D. , Jeske Arthur H. , Joy‐Thomas Anita R. 
Published: January 2025

AbstractIntroductionDespite progress in research and technological advancements, the delivery of oral health care continues to be plagued by disparities in accessibility and affordability. Dental caries and periodontal disease remain major issues, and new challenges such as socioeconomic disparities and emerging public health dangers also contribute to the complexity of the issue. To address these challenges, dental education and oral healthcare delivery must shift their focus from disease treatment to disease prevention and health promotion.MethodsThis paper presents the framework for implementing such a change at the UTHealth Houston School of Dentistry (UTSD) in keeping with its vision of improving both oral and overall health.ResultsTo achieve this goal, the change process was guided by Kotter's 8‐stage change process, which has resulted in accomplishing various objectives, including specific curricular modifications and establishing a clinical Center for Health Promotion (CHP).ConclusionOverall, the change process at UTSD was a systematic and collaborative effort to move toward a comprehensive person‐centered clinical care model focused on disease prevention and health promotion. This approach reflects the commitment of the institution to improve oral and overall health for its patient population and to prepare the next generation of oral health care providers who practice within a compassionate, integrated, person‐centered framework.
Pollen and Stigma Morphology, Pollen Viability and Stigma Receptivity of Wittmackia Species (Bromeliaceae) by Light, Fluorescence and Scanning Electron Microscopy
Authors: Nascimento Gleice Quelle Silva dos Santos , Silva Tiago Abreu da , de Almeida Pedro Schwambach , Rossi Mônica Lanzoni , Souza Fernanda Vidigal Duarte , Aona Lidyanne Yuriko Saleme , de Carvalho Costa Maria Angélica Pereira , de Souza Everton Hilo 
Published: January 2025

ABSTRACTThe genus Wittmackia has 44 species distributed in two centers of diversity: the Brazilian clade and the Caribbean clade. The Brazilian clade includes 29 species, with geographic distribution concentrated in the Northeast of Brazil. This study reports the morphology, ultrastructure, pollen viability and stigma receptivity by different microscopy techniques of 23 species of the genus Wittmackia endemic to Brazil and occurring in Atlantic Forest areas. Pollen morphology was evaluated by scanning electron microscopy and light microscopy by the weak lactic acetolysis method. Histochemical tests were performed with Alexander's solution and fluorescein diacetate. For in vitro germination of pollen grains, two culture media were evaluated. Stigma receptivity was evaluated with hydrogen peroxide and α‐naphthyl acetate. The Wittmackia genus presented biporate pollen grains, monads to tetrads, with oblate, suboblate or oblate‐spheroidal shape, circular or elliptical scope, and heteropolar or sub‐isopolar morphology. The stigmas are of the conduplicate‐spiral type, with differences in color and size. In both histochemical tests, high viability was observed, mainly at anthesis, coinciding with in vitro germination. The species presented high enzymatic activity during receptivity, with a very strong positive response, mainly at anthesis. Studies of pollen morphology and viability provide important information for the conservation and genetic improvement of Wittmackia species, also assisting in the taxonomy of the genus and the reproductive success of future controlled crosses.
Association between clinical and MRI‐detected imaging findings for people with midfoot pain, a cross‐sectional study
Authors: Halstead Jill , Martín‐Hervás Carmen , Hensor Elizabeth M. A. , Keenan Anne‐Maree , Conaghan Philip G. , McGonagle Dennis , Arnold John B. , Jones Jennifer , Redmond Anthony C. 
Published: January 2025

AbstractBackgroundMidfoot pain is common but poorly understood, with radiographs often indicating no anomalies. This study aimed to describe bone, joint and soft tissue changes and to explore associations between MRI‐detected abnormalities and clinical symptoms (pain and disability) in a group of adults with midfoot pain, but who were radiographically negative for osteoarthritis.MethodsCommunity‐based participants with midfoot pain underwent an MRI scan of one foot and scored semi‐quantitatively using the Foot OsteoArthritis MRI Score (FOAMRIS). Foot pain and disability were recorded using visual analog scales (VAS) and the Modified‐Manchester Foot Pain Disability Index (MMFPDI). Associations were assessed for continuous data using Spearman’s Rho, and for categorical data, a Wilcoxon signed rank test. Linear regression was used to explore the association between participant‐reported measures and MRI abnormalities, adjusted for age, sex and BMI.ResultsSixty‐one participants (70% female, mean age 48.5 years, median BMI 28.6 kg/m2) were included. Median VAS pain was 31/100 mm (IQR 21–47) and median disability was 30/48 (IQR 26–36). There was a moderate association between midfoot pain severity and the number of joints exhibiting joint space narrowing; adjusted results suggested 31% (95% confidence interval 3%–68%) worse VAS pain with each additional affected joint. Greater numbers of joints with cysts were associated with worse VAS pain [14% (0%–31%)] and disability [1.1 units (0–2.2)]. Effusion/synovitis was associated with MMFPDI pain. No other MRI abnormalities were associated with sex, body mass and foot pain/disability measures. Bone marrow lesions, joint space narrowing, cysts and osteophytes occurred more frequently with age. MRI abnormalities were common, particularly in the talo‐navicular joint, first and second cuneo‐metatarsal joints. Those with dorsal foot pain had more multi‐joint involvement, bone marrow lesions, joint space narrowing and cysts and for those with pain on midfoot movement, bone marrow lesions and cysts were reported.ConclusionsIn people with midfoot pain, MRI‐detected features of osteoarthritis and soft‐tissue abnormalities were found, clustered in the medial and intermediate cuneiform joints. These features were more common with age but not associated with pain or disability measures. Younger people with dorsal midfoot pain exhibited early signs of bone and joint features of osteoarthritis and we recommend further imaging studies to determine the clinical and diagnostic significance.
A Star Is Born or Not: Understanding the Star Emergence Gender Gap
Authors: Bear Julia B. , Treviño Len J. , Aguinis Herman 
Published: January 2025

ABSTRACTBuilding on research on star performance, gender, and situational constraints, we introduce a longitudinal process model explaining the gender gap in star emergence. We argue that star emergence is less likely for women than men due to stardom's association with men and masculinity. As a result, situational constraints are more likely to insulate women's performance in terms of knowledge, skills, and abilities development and evaluation (e.g., access to vicarious deliberate practice, biased standards), motivation (e.g., competition intensity, negative interpersonal behavior), and opportunity (e.g., access to high potential tasks, partner supportiveness in the extra‐work environment). We theorize that these factors lead to insulation cycles that reduce the likelihood of women emerging as stars over time. We also offer propositions about mitigators (e.g., strategic diversity goals and influential sponsors) that might attenuate these insulating effects. Finally, we discuss theoretical implications of understanding gender gaps in star emergence (e.g., performance insulation as gender inequity, the importance of a longitudinal perspective, insulation cycles, and star longevity) and practical implications for organizations to create equitable environments for star emergence (e.g., focusing on performance equity and facilitating gender inclusivity). We conclude that greater insight into the role of gender in star performance can also contribute to the broader understanding of gender gaps in organizations.