bluuebunny/crossref_metadata_2025_split huggingface dataset:
Interplay between Cα Methylation and Cα Stereochemistry in the Folding Energetics of a Helix‐Rich Miniprotein
Authors: Harmon Thomas W. , Lin Yuhan , Sutton Ryen T. , Osborne Shane W. J. , Seth Horne W. 
Published: January 2025

AbstractThe α‐helix is an abundant and functionally important element of protein secondary structure, which has motivated intensive efforts toward chemical strategies to stabilize helical folds. One such method is the incorporation of non‐canonical backbone composition through an additional methyl substituent at the Cα atom. Examples of monomers include the achiral 2‐aminoisobutyric acid (Aib) with geminal dimethyl substitution and chiral analogues with one methyl and one non‐methyl substituent. While Aib and chiral Cα‐Me residues are both established helix promoting moieties, their comparative ability in this regard has not been quantitatively investigated. Addressing this gap would help to inform the use of these building blocks in the construction of peptide and protein mimetics as well as provide fundamental insights into consequences of backbone methylation on folding. Here, we report a quantitative comparison of the impacts of Aib and chiral αMe residues on the high‐resolution folded structure and folding thermodynamics of a small helical protein. These results reveal a synergistic stabilizing effect arising from the presence of Cα methylation in conjunction with a Cα stereocenter.
Defining Thresholds for Meaningful Health Status Changes Following Transfemoral Carotid Artery Stenting
Authors: Kluger Jonathan , Romain Gaëlle , Mena‐Hurtado Carlos , Grubman Scott , Pajarillo Carmen , Cleman Jacob , Scierka Lindsey , Smolderen Kim G. 
Published: January 2025

ABSTRACTBackgroundEvaluating health status changes following transfemoral carotid artery stenting (TF‐CAS) is essential for assessing procedural success, but meaningful clinical changes are unknown. We aimed to determine minimal clinically important differences (MCIDs) and quantify health status improvement or worsening rates after TF‐CAS using the Stenting and Angioplasty with Protection in Patients at High Risk for Endarterectomy (SAPPHIRE) registry data.MethodsThe SAPPHIRE registry included patients undergoing TF‐CAS from 2010 to 2014 for both symptomatic and asymptomatic carotid stenosis. Baseline and 30‐day health status were assessed using the SF‐36 (2010–2012) for mental and physical component scores (MCS and PCS) and the EQ‐5D (2012–2014) for 3 L Index and Visual Analog Scale (VAS) scores. For each score, we calculated the 30‐day distribution‐based MCID (0.5*standard deviations of baseline health status) by symptom status and the overall cohort (symptom‐weighted MCIDs). The changes were then categorized as improved, deteriorated, or unchanged based on these MCIDs.ResultsHealth status was assessed using the EQ‐5D in 3930 patients and the SF‐36 in 3018 patients (27.7% and 30.5% symptomatic, respectively). The MCIDs by symptom status were close, hence weighted MCIDs of 0.09 (Index), 11.00 (VAS), 4.70 (PCS), and 5.40 (MCS) were established. Across all subscales, 21.2%–26.1% of patients improved, 10.5%–16.7% worsened, and 57.2%–66.1% unchanged.ConclusionsWe established thresholds for meaningful health status changes after TF‐CAS using common generic instruments. At 30 days after TF‐CAS, 70%–80% of patients no change or worsened, while 20%–30% improved. Carotid artery disease‐specific instrument would provide better insights into of TF‐CAS effects on health status.
Grade III of Blunt Thoracic Aortic Injury and Duodenal Perforation due to Multiple Trauma; Which Is Priority? A Case Report
Authors: Malekpour Alamdari Nasser , Ansari Iman , Askarpour Hamed , Abbasi Maryam 
Published: January 2025

ABSTRACTPerforation of the duodenum after trauma has a low incidence and its coincidence with BTAI is very rare. The clinical condition of the patient is very important for deciding the treatment priority. In this patient, considering the stable condition and degree of aorta injury, we chose TEVAR before laparotomy.
Managing Large Perforated Internal Root Resorption With Partial Pulpectomy: A Case Report
Authors: Asgary Saeed 
Published: January 2025

ABSTRACTInternal root resorption (IRR) is a complex and often asymptomatic dental condition that can severely compromise tooth vitality and function. This case report presents the successful management of a perforated large IRR lesion in a 49‐year‐old female using an ultraconservative approach involving partial pulpectomy (PP) using calcium‐enriched mixture (CEM) cement. The patient, initially presenting with an asymptomatic resorptive lesion in her left first premolar, underwent ultraconservative PP following diagnosis via conventional radiography and cone beam computed tomography. Despite encountering excessive bleeding during treatment, the tampon technique using CEM cement allowed reasonable hemostasis and effective sealing of the pulp stump, facilitating the preservation of tooth structure. Follow‐up at 2 weeks and 2 years showed positive outcomes, including cessation of the resorptive process and normal periodontal health. This case demonstrates the efficacy of vital pulp therapy, specifically partial pulpectomy, in managing advanced IRR and underscores the potential for tooth preservation and long‐term stability through an ultraconservative approach.
Ruthenium Pincer Nitrosyl Complex Salts in Catalytic Transfer Hydrogenations Under Mild Conditions
Authors: Correia José Tiago M. , Pinheiro Danielle L. J. , Jørgensen Mike S. B. , Larsen René W. , Nielsen Martin 
Published: January 2025

AbstractThe nitrosyl ligand exhibits interesting features for catalysis, such as strong π‐acidity and potential noninnocent behavior. Pincer complexes are the extraordinarily stable yet tunable and often catalytically highly active. However, even though pincer nitrosyl complexes could open new possibilities within, they have been scarcely explored within catalysis. In this study, we have described the synthesis of a novel family of ruthenium PNP nitrosyl complex salts ([RuPNP(Cl)2NO]X) and their use for catalytic transfer hydrogenation. For the transfer hydrogenation of ketones, all catalysts (Ru‐1 to Ru‐4) are highly active at 90 °C, reaching up to full conversion already within 5 min. At 35 °C, Ru‐1 (X = Cl) and Ru‐2 (X = BF4) were more efficient than Ru‐3 (X = BPh4) and Ru‐4 (X = PF6). Interestingly, for the transfer hydrogenation of aldehydes, higher temperatures and longer reaction times were required. Thus, Ru‐1 and Ru‐3 performed better with the aldehydes, leading to full conversion after 7 h at 70 °C. Overall, a large substrate scope is presented for the first time with a pincer nitrosyl catalyst. Lastly, competition studies revealed that the hydrogenation of a ketone is suppressed by the presence of an aldehyde. The data indicates two different mechanisms for aldehyde and ketone transfer hydrogenation.
Nature‐inspired 3D hierarchical carbon nanotube matrices enable extraordinary solar steam generation
Authors: Dong Chuanshuai , Chen Lei , Lin Weiquan , Li Zipai , Wei Linjie , Peng Chaohua , Liu Huan , Qi Ronghui , Lu Lin , Zhang Lizhi 
Published: January 2025

AbstractInterfacial solar evaporation, which captures solar energy and localizes the absorbed heat for water evaporation, is considered a promising technology for seawater desalination and solar energy conversion. However, it is currently limited by its low photothermal conversion efficiency, salt accumulation, and poor reliability. Herein, inspired by human intestinal villi structure, we design and fabricate a novel intestinal villi‐like nitrogen‐doped carbon nanotubes solar steam generator (N‐CNTs SSG) consisting of three‐dimensional (3D) hierarchical carbon nanotube matrices for ultrahigh solar evaporation efficiency. The 3D matrices with radial direction nitrogen‐doped carbon nanotube clusters achieve ultrahigh surface area, photothermal efficiency, and hydrophilicity, which significantly intensifies the whole interfacial solar evaporation process. The new solar evaporation efficiency reaches as high as 96.8%. Furthermore, our ab initio molecular dynamics simulation reveals that N‐doped carbon nanotubes exhibit a greater number of electronic states in close proximity to the Fermi level when compared to pristine carbon nanotubes. The outstanding absorptivity in the full solar spectrum and high solar altitude angles of the 3D hierarchical carbon nanotube matrices offer great potential to enable ultrahigh photothermal conversion under all‐day and all‐season circumstances.
Effect of sodium dodecylbenzene sulphonate additive on the electrochemical performance of aqueous zinc ion batteries
Authors: Huang Ying , Chen Na , Lv Yuan 
Published: January 2025

AbstractAqueous zinc ion batteries have shown great potential for large‐scale energy storage systems and have attracted widespread market interest. However, side reactions such as passivation of zinc anode hinder its further development towards practical applications. In this paper, sodium dodecylbenzene sulphonate (SDBS) was used as an aqueous electrolyte additive to improve the cycling performance. The experimental results show that SDBS can form a stable protective film on the electrode surface, inhibit the formation and growth of zinc dendrites, and reduce the side reactions of the electrolyte, thus improving the electrochemical performance of the battery. The application of SDBS as an electrolyte additive in Na3V2(PO4)3/Zn (NVP/Zn) full batteries significantly improves the cycling performance and the Coulombic efficiency of the batteries, inhibits the occurrence of the side reactions, and slows down the decay of the reversible specific capacity. The NVP/Zn full cell with the addition of SDBS achieved 81% capacity retention after 100 cycles at 0.5C magnification, and the cell polarization was significantly reduced. This work provides a simple and feasible method for aqueous zinc ion batteries to reduce polarization and increase the diffusion rate of Zn2+.
Green Light Activated Dual‐Action Pt(IV) Prodrug with Enhanced PDT Activity
Authors: Spector Daniil , Bykusov Vladislav , Isaeva Yulia , Akasov Roman , Zharova Anastasia , Rodin Igor , Vokuev Mikhail , Grishin Yuri , Nikitina Vita , Martynov Alexander , Kuzmin Vladimir , Beloglazkina Elena , Krasnovskaya Olga 
Published: January 2025

AbstractLight induced release of cisplatin from Pt(IV) prodrugs is a promising tool for precise spatiotemporal control over the antiproliferative activity of Pt‐based chemotherapeutic drugs. A combination of light‐controlled chemotherapy (PACT) and photodynamic therapy (PDT) in one molecule has the potential to overcome crucial drawbacks of both Pt‐based chemotherapy and PDT via a synergetic effect. Herein we report green‐light‐activated Pt(IV) prodrug GreenPt with BODIPY‐based photosentitizer in the axial position with an incredible high light response and singlet oxygen generation ability. GreenPt demonstrated the ability to release cisplatin under low‐dose green light irradiation up to 1 J/cm2. The investigation of the photoreduction mechanism of GreenPt prodrug using DFT modeling and ΔG0 PET estimation revealed that the anion‐radical formation and substituent photoinduced electron transfer from the triplet excited state of the BODIPY axial ligand to the Pt(IV) center is the key step in the light‐induced release of cisplatin. Green‐light‐activated BODIPY‐based photosentitizers 5 and 8 demonstrated outstanding photosensitizing properties with an extraordinary phototoxicity index (PI)>1300. GreenPt prodrug demonstrated gradual intracellular accumulation and light‐induced phototoxicity with PI>100, thus demonstrating dual action through light‐controlled release of both cisplatin and a potent BODIPY‐based photosensitizer.
Population Pharmacokinetic Modeling of Certepetide in Human Subjects With Metastatic Pancreatic Ductal Adenocarcinoma
Authors: Winning Alex , Sietsema William K. , Buck Kristen K. , Linsmeier Abigail , Wiczling Pawel 
Published: January 2025

AbstractCertepetide (aka LSTA1 and CEND‐1) is a novel cyclic tumor‐targeting internalizing arginyl glycylaspartic acid peptide being developed to treat solid tumors. Certepetide is designed to overcome existing challenges in treating solid tumors by delivering co‐administered anticancer drugs into the tumor while selectively depleting immunosuppressive T cells, enhancing cytotoxic T cells in the tumor microenvironment, and inhibiting the metastatic cascade. A population pharmacokinetic (PK) analysis was conducted to characterize the concentration‐time profile of patients with metastatic exocrine pancreatic cancer receiving certepetide in combination with nab‐paclitaxel and gemcitabine, and to investigate the effects of clinically relevant covariates on PK parameters. The PK of certepetide was characterized by a 2‐compartment model with linear elimination and a proportional residual error structure. Body weight and baseline creatinine clearance (CrCL) were found to have statistically significant effects on central and peripheral volume (Vc and Vp) and clearance (CL) parameters, respectively, during model development and were included as covariate effects in the final PK model. Forest plots demonstrated a potentially clinically meaningful impact of high body weight (100 kg) on certepetide exposure (steady‐state maximum concentration [Cmax,ss] and area under the concentration‐time curve [AUCss]), as well as low and high CrCL (50 and 150 mL/min) on AUCss. Exposure predictions illustrated a relationship between certepetide exposure (AUCss) and renal function, with increasing exposure and decreasing CL of certepetide observed with worsening renal function. Modeling will strengthen the understanding of certepetide's PKs and will inform dose optimization in ongoing drug development activities.
How Amino Acids Intercalate in CaFe Layered Double Hydroxides: A Combined RIXS and NEXAFS Study
Authors: Büchner R. , Born A. , Ruotsalainen K. , Decker R. , Pietzsch A. 
Published: January 2025

AbstractTwo‐dimensional layered double hydroxides (LDHs) are ideal candidates for a large number of (bio)catalytic applications due to their flexible composition and easy to tailor properties. Functionality can be achieved by intercalation of amino acids (as the basic units of peptides and proteins). To gain insight on the functionality, we apply resonant inelastic soft x‐ray scattering and near edge x‐ray absorption fine structure spectroscopy to CaFe LDH in its pristine form as well as intercalated with the amino acids proline and cysteine to probe the electronic structure and its changes upon intercalation. We observe the activation of pristine LDH defect states by soft x‐rays and their passivation by the intercalated molecules. The nitrogen at the amino amino is found to form C=NH+ bonds and thus generating positive charge at the amino group, moving it away from the positively charged LDH layers. The carboxyl group in cysteine is deprotonated and thus in zwitterionic state after intercalation. This negative charge is used to compensate the positive layer charge. For intercalated proline the spectral signature of a protonated carboxyl group is observed, however, we find orbital overlap to defects at the layer surfaces indicating strong interaction with the carboxyl groups.
Oxygen Atom Replacement in Coumarins: A Strategy to Tune Spectral Properties
Authors: Schniererová Karin , Orság Jakub , Putala Martin , Stankovičová Henrieta 
Published: January 2025

AbstractCoumarins are highly polarized fluorophores with indispensable use in various applications, such as bioimaging, sensing, and optoelectronics, due to their inherent merits of tunable photophysical properties. Despite their established utility, ongoing research aims to further enhance and diversify their emission characteristics. Recent studies have demonstrated that strategic modifications, such as element replacement within the coumarin core, can significantly alter key attributes like absorption, emission, and quantum yields, all while preserving the fundamental benefits of their skeletal framework. This concept article highlights the latest progress in heteroatom substitution, including oxygen‐to‐nitrogen, silicon, sulfur, and carbon replacements, showcasing their impact on spectral tuning and their potential for the design of next‐generation fluorophores.
Comparative analysis of Polyethylene‐Degrading Laccases: Redox Properties and Enzyme‐Polyethylene Interaction Mechanism.
Authors: Orlando Carla , Bellei Marzia , Zampolli Jessica , Mangiagalli Marco , Di Gennaro Patrizia , Lotti Marina , De Gioia Luca , Marino Tiziana , Di Rocco Giulia , Greco Claudio , Arrigoni Federica , Bertini Luca 
Published: January 2025

AbstractLaccases that oxidize low‐density polyethylene (LDPE) represent a promising strategy for bioremediation purposes. To rationalize or optimize their PE‐oxidative activity, two fundamental factors must be considered: the enzyme‘s redox potential and its binding affinity/mode towards LDPE. Indeed, a stable laccase‐PE complex may facilitate a thermodynamically unfavorable electron transfer, even without redox mediators. In this study, we compared the redox potential and the LDPE‐binding properties of three different PE‐oxidizing laccases: a fungal high‐redox potential laccase from Trametes versicolor, a bacterial low‐redox potential laccase from Bacillus subtilis, and the recently characterized LMCO2 from Rhodococcus opacus R7. First we found that LMCO2 is a low‐potential laccase (E°=413 mV), as reported in other bacterial variants. Using computational tools, we simulated the interactions of these laccases with a large LDPE model and highlighted the key role of hydrophobic residues surrounding the T1 site. Notably, a methionine‐rich loop in LMCO2 appears to enhance the formation of a stable complex with LDPE, potentially facilitating electron transfer. This study underscores the necessity for comprehensive computational strategies to analyze enzyme‐polymer interactions beyond simplistic models, uncovering critical binding determinants and informing future mutagenesis experiments, in order to enhance laccase performance and rationalize variations in enzymatic activity.
Genetic Diversity on Farm in Japanese Paper Mulberry
Authors: Lam Dinh Thi , Tanaka Katsunori , Takashima Akihiko , Shibutani Ayako , Ishikawa Ryuji 
Published: January 2025

ABSTRACTPaper mulberry is a fiber resource for paper making. Washi, a traditional paper in Japan, has been produced from Broussonetia × kazinoki, a hybrid between B. monoica and B. papyrifera. Elite strains have been vegetatively propagated and distributed within Japan. In this study, these three strains' complete chloroplast (cp) genomes were reconstructed as pseudomolecules consisting of 160,861, 160,868, and 160,878 bp, respectively. They were compared with other database strains to detect insertion/deletion (INDEL) polymorphisms. In total, 25 INDELs were identified in these cp genomes. ISSR‐based MIG‐seq polymorphisms were applied to determine whether varieties or regional groups can be discriminated. Although various types of cultivars exhibiting different appearances are hard to discriminate, principal component analysis (PCA) distinguished two major groups. Maternal lineages reflecting the diverse origins of Japanese paper mulberry were determined using hypervariable maternal markers. An NGS‐oriented nuclear marker system revealed the heterogeneous nature of domesticated paper mulberry, reflecting the complex origins of Japanese B. × kazinoki.
Size Influences on the Survival of Willow Cuttings Under Operational Field Conditions
Authors: Pollock Alan , Grant Kyle R. , Schoonmaker Amanda 
Published: January 2025

ABSTRACTWillows (genus Salix) are increasingly used in operational‐scale ecosystem reclamation; however, different opinions exist regarding the optimal cutting size for planting under field conditions. We compared the survival of field‐planted willow cuttings sourced from upland and lowland areas with varying diameters and lengths across two growing seasons. Cuttings were grouped into 15 size classes with different diameters (0.5, 1.0, 2.0, and 3.0 cm) and lengths (15, 30, 50, and 100 cm) and planted in groups according to their source (upland or lowland, each area potentially reflecting a different assemblage of species) within three reclaimed industrial borrow pits east of Peace River, Alberta. We considered cuttings that displayed leaf flushing as surviving individuals. Survival probability tended to be greater for larger diameter and length cuttings sourced from lowland habitats. Cutting survival was greatly reduced in year two, especially for upland‐sourced cuttings. The greater survival in larger sizes we observed may be due to greater total carbohydrates available for leaf flushing and rooting. As we did not control for species composition, the higher survival of cuttings from low‐lying areas may result from species‐specific differences among cutting sources, reflected by compositional differences we detected among surviving individuals in year two. Our findings suggest that under field settings, cuttings with > 2.0 cm diameter by 50–100 cm length sourced from low‐lying flood‐prone areas may be optimal for willow establishment. Further studies should examine the role of species and population‐level genetics in driving the upland versus lowland differences in observed willow‐cutting survival.
Synthesis of Mn‐P‐Na Based Nanocrystallite Composites and Investigation of Their Thermal Behavior Towards Heat Storage and Dissipation Applications
Authors: Aravind Rudrarapu , Sahu Akash Kumar , Pavuluri Naga Lakshmi , Brahma Gouri Sankhar , Deshmukh Sandip S. 
Published: January 2025

ABSTRACTIn this study, we report the synthesis, characterization, and thermal behavior of sodium hydroxide based two manganese‐phosphate nanocrystallite composites, MnPNa1 = Mn2(PO4)OH. 0.2H3PO4. 0.1NaOH.H2O (calcined) and MnPNa2 = Mn2(PO4)OH. 2H2O. 0.8H3PO4. 0.1NaOH. H2O (non‐calcined), and the molecular weights of the composites are estimated to be 247.40 and 360.20 g/mol, respectively. Comprehensive characterization was carried out, which includes elemental analysis, X‐ray powder diffraction, thermogravimetric analysis, derivative thermogravimetry, Fourier Transform Infrared (FT‐IR) Spectrometry, and scanning electron microscopy. Confirmation of the different functional groups within the composites was done through FT‐IR analysis. Differential scanning calorimetry analyses revealed distinct thermal behaviors: MnPNa1 exhibited consistent exothermic properties, making it suitable as a heat dissipation material (HDM) with high stability across a broad temperature range. In contrast, MnPNa2 displayed a high specific heat capacity (Cp) of 1.23 J/g·K, highlighting its potential as a sensible heat storage material. The crystallinity of MnPNa1 (89.83%) further supports its stability and application in heat dissipation technologies, while MnPNa2's smaller crystallite size enhances its surface interactions for efficient heat storage. The crystallite sizes of MnPNa1 and MnPNa2 are found to be 25.5 and 18.8 nm, respectively.
Direct Numerical Simulation and Implicit Large‐Eddy Simulation of Shock Train in Channel Flow Using High Order Optimised Targeted Essentially Non‐Oscillatory Schemes
Authors: Roy Agneev , Kumar Sandeep , Ghosh Somnath 
Published: January 2025

ABSTRACTDirect numerical simulation (DNS) and implicit large‐eddy simulation (LES) of turbulent channel flows with isothermal walls, with and without shock trains, are performed using a recently proposed high‐order optimized targeted essentially non‐oscillatory (TENO) scheme. Mean flow and turbulence statistics are presented and compared with those previously obtained from DNS using a bandwidth‐optimized weighted essentially non‐oscillatory (WENO) scheme with limiter. It is observed that the TENO scheme performs better than the WENO scheme in predicting the mean flow and Reynolds stresses in these flows. The optimized TENO scheme used here is found to be very suitable for performing implicit LES on a relatively coarse grid.