bluuebunny/crossref_metadata_2025 huggingface dataset:
Análise da terapia combinada com inibidores do SGLT2 e DPP4 em pacientes com Diabetes Mellitus Tipo 2: uma revisão integrativa
Authors: Evangelista Giovanna Lopes , Sousa Junior Leonildo Pinheiro de , Carvalló Layssa Caroline Maciel , Pereira Laura Souza , Barata Gyovanna Corrêa , Gomez Mario Humberto Del Aguila , Riccio Enzo Ponte Souza , Nunes Tainá Crisóstomo , Guimarães Márcia Cristina Monteiro
Published: May 2023

Objetivo: analisar o uso da terapia combinada dos inibidores de cotransportador de sódio‐ glicose‐2 (Sodium-glucose co-transporter 2 -SGLT2) e inibidores dipeptidil peptidase ‐4 (Dipeptidyl peptidase 4 -DPP4) em pacientes com Diabetes Mellitus Tipo 2. Métodos: Trata-se de uma revisão integrativa da literatura, utilizando bases de dados de acervos digitais de pesquisas científicas e aplicando critérios de inclusão e exclusão para selecionar os materiais mais relevantes. Resultados: A terapia combinada de inibidores de SGLT2 e DPP4 mostrou-se ser eficaz em diferentes paramentos em relação a monoterapia. Ocorreu melhor controle glicêmico, perda de peso, baixo índice de infecções genitais e menor risco de hipoglicemia. Os efeitos expostos fortalecem o uso da terapia combinada. Os mecanismos desses medicamentos complementam o tratamento base com metformina. Ainda é necessário ampliar pesquisas e avaliações para a prescrição dessa combinação para indivíduos com doenças renais e cardíacas. Considerações finais: O tratamento combinado com um inibidor de DPP4 e SGLT2 pode ser uma opção eficaz e segura para pacientes com DM2 iniciando terapia farmacológica ou para pacientes que receberam tratamento em formato de medicação única de metformina mas necessitam de controle glicêmico adicional devido à característica de avanço da doença.
Abordagem multiprofissional no manejo de doenças crônicas não transmissíveis em pacientes pediátricos com diabetes e hipertensão
Authors: Faust Alvim João , Silveira Rodrigo Euripedes da , Gomes Lívia Maria da Silva , Fachini Mérlim , Santos Marcia Rodrigues dos , Guedes Erik Vinicius Barros , Fernandes Jefferson Douglas Lima , Caetano Bruno Rolim Félix , Cabanha Regiane Santana da Conceição Ferreira , Silva Francisco Ronner Andrade da
Published: May 2023

Objetivo: Analisar qual a importância da abordagem multiprofissional no manejo de doenças crônicas não transmissíveis (DCNT) em pacientes pediátricos com diabetes e hipertensão. Métodos: Trata-se de uma revisão integrativa de literatura, as buscas ocorreram entre janeiro e fevereiro de 2023, através das bases de dados: BVS, SCIELO, LILACS e Acervo+ Index Base. Os Descritores em Ciências da Saúde (DeCS) foram: Doenças Crônicas não Transmissíveis, Criança, Hipertensão e Diabetes. Os critérios de inclusão foram: estudos gratuitos, em português e dentro do recorte temporal de 2018 e 2023. Os critérios de exclusão foram estudos repetidos, fora do escopo, incompletos, teses e trabalhos de conclusão de curso. Após seleção dos artigos, apenas 7 estudos foram escolhidos para integrar a amostra final. Resultados: A hipertensão e a diabetes podem aumentar os riscos de doenças cardiovasculares, oculares e neuropatias, ambas doenças podem causar danos nos órgãos, nervos e vasos sanguíneos, logo, o tratamento exige diversas especialidades diferentes, para tratar inúmeras variedades de danos causados. Considerações finais: Considera-se que, os pacientes pediátricos com DCNT, precisam de vários profissionais para enfrentar e superar as diversas dificuldades de manejo das doenças. Sendo assim, o trabalho em conjunto e multidisciplinar faz com que os tratamentos sejam mais bem executados.
Leukemia cutis: An atypical manifestation of myelodysplastic syndrome
Authors: Jarag Maruti Mohan , Sharma Richa , Dhurat Rachita S.
Published: May 2023

Leukemia cutis is the infiltration of neoplastic leukocytes or their precursors into the epidermis, dermis, and subcutaneous tissue, resulting in various cutaneous manifestations. A young girl presented with multiple painful hard indurated nodules and plaques over the abdomen, back, breast, and bilateral lower limbs for 4 months. Biopsy showed a dense lymphocytic infiltrate seen with large atypical lymphocytes. Immunohistochemistry (IHC) revealed positivity for CD34, C-KIT, and Glycophorin A. Peripheral smear revealed 32% blast cells. Bone marrow aspirate were suggestive of hyper-cellular marrow with myeloid preponderance. IHC showed myeloperoxidase (MPO) negativity which led to the diagnosis of leukemia cutis secondary to myelodysplastic syndrome with blast showing myelomastocytic differentiation with MPO negative acute leukemia.
Nailfold capillaroscopy as a prognostic marker for connective tissue diseases: An observational clinico-epidemiological study
Authors: Abhijit Desai Saloni , Nayak Chitra S.
Published: May 2023

Background

Nailfold capillaroscopy (NFC) is useful in the diagnosis and assessment of various connective tissue diseases. In this study, NFC findings were studied in patients of systemic sclerosis (SS), systemic lupus erythematosus (SLE) and dermatomyositis.

Aims

To study the nailfold capillaroscopic findings in patients with connective tissue disorders, their correlation with disease severity, and changes in findings following treatment or disease progression.

Methods

This observational prospective time-bound clinico-epidemiological study was conducted in 43 patients over 20 months at Topiwala National Medical College and BYL Nair Ch. Hospital, Mumbai. NFC was performed using the polarising mode of a USB 2.0 video-dermatoscope in all 10 fingernails at 50X and 200X. It was repeated at three follow-up visits to look for changes in findings.

Results

Among SLE patients, eleven (52.4%) had non-specific NFC patterns and eight (38.1%) had SLE patterns. Among systemic sclerosis patients, eight (42.1%) cases had active and late SS patterns respectively, while one (5.3%) each had SLE, non-specific and early SS patterns. After three follow-ups, 10 out of 11 (90.9%) cases with improvement in NFC also showed clinical improvement; this figure was significantly more than 11 out of 23 (47.8%) cases who had no change in NFC but showed clinical improvement. Two of the three dermatomyositis patients showed a non-specific pattern while one showed a late SS pattern at baseline.

Limitations

A larger sample size would have yielded results with more validity. Standardisation of the interval between baseline and last follow-up to equal to or more than six months would have yielded results with more accuracy.

Conclusion

Capillary findings change significantly over time and reflect changes in the clinical status of patients of both SLE and systemic sclerosis, and hence are an important prognostic marker. Rather than an overt change in NFC pattern, reduction or increase in abnormal capillaries is a better predictor of change in disease activity.
Ozone therapy, a promising adjunct modality in the management of oral lichen planus: A review
Authors: Fadnavis Aditi Milind , Motwani Mukta
Published: May 2023

A chronic inflammatory condition of the oral mucosa with an unclear cause, oral lichen planus (OLP) affects 2% of the population. The management of OLP has been considered from a variety of therapeutic angles. It is difficult to utilize a single, set therapy approach since disease activity is changing. Due to the disease’s refractory nature, the currently available medicines are still unable to totally cure it. Because of its potent oxidizing properties and excellent antibacterial activity (against bacteria, viruses, yeasts, and protozoa), ozone therapy has attracted significant attention in the medical and dentistry fields. Studies have shown that low O3 concentrations promote cell defensive pathways without causing cell harm. Various forms of ozone such as ozonized water, gaseous ozone, and ozonized olive oil have been tried clinically to cure OLP. This paper presentation is review of all the forms of ozone therapy for the management of OLP.
Unique image findings around “kissing” distal anterior cerebral artery aneurysms in addition to perianeurysmal edema: A case report
Authors: Mitsuhashi Daiju , Okada Takuya , Sato Keisuke , Yajima Naoki , Aiba Toyotaka
Published: May 2023

Background:

Some aneurysms cause edema formation in the surrounding brain parenchyma and are thought to reflect various phenomena occurring in the aneurysm. Some authors highlighted perianeurysmal edema (PAE) as a finding that indicates higher risk of rupture of the aneurysm. On the other hand, there are no reports of image changes in the surrounding brain parenchyma of aneurysm other than edema formation.

Case Description:

We describe a 63-year-old man with unique signal change in the surrounding brain parenchyma of “kissing” distal anterior cerebral artery aneurysms completely different from PAE. The large and partially thrombosed aneurysm presented well-defined signal change surrounding brain parenchyma in addition to PAE. Intraoperative findings revealed the signal change as a space of retaining serous fluid. Drain the fluid and clipping was made for the both anterior cerebral artery aneurysms. The postoperative course was uneventful and his headache was improved the day after the surgery. The perianeurysmal signal change was also disappeared immediately after the surgery except for the PAE.

Conclusion:

This case demonstrates a rare phenomenon of signal change around the aneurysm, and there is a possibility that the unique finding exists as an early manifestation of intracerebral hematoma associated with aneurysm rupture.
Spontaneous shrinkage of vestibular schwannoma with the recovery of impaired hearing: A case report and literature review
Authors: Wachi Ryoto , Takei Jun , Fujita Shusuke , Aoki Ken , Nagashima Hiroyasu , Murayama Yuichi
Published: May 2023

Background:

Sporadically occurring vestibular schwannomas (VSs) are the most frequent tumors in the cerebellopontine cistern and internal meatus and are commonly associated with hearing loss. These tumors have demonstrated spontaneous shrinkage rates of 0–22%; however, the relationship between tumor shrinkage and changes in hearing remains unclear.

Case Description:

We report a case of a 51-year-old woman with a diagnosis of a left-sided VS and accompanying moderate hearing loss. The patient was treated with a conservative approach for 3 years, and the tumor showed a regression along with an improvement in her hearing ability during the yearly follow-ups.

Conclusion:

The spontaneous shrinkage of a VS along with an associated improvement in hearing is a rare phenomenon. Our case study may support that the “wait and scan” approach is an alternative option for patients with VS and moderate hearing loss. Further investigations are needed to understand spontaneous VS regression and hearing changes.
Single dose intralesional doxycycline foam infusion promotes bone growth and resolution of an odontoid aneurysmal bone cyst
Authors: Omosor Emmanuel , Hunt Lindsay , Hanak Brian , Thimmappa Vikrum Ashok
Published: May 2023

Background:

Aneurysmal bone cysts (ABCs) are locally invasive bone tumors that most commonly arise in long bone metaphyses, the vertebral column, and pelvis, often presenting in the second decade of life. ABCs can be treated with resection, radiation, arterial embolization, and intralesional curettage. More recently intralesional doxycycline foam injections, which appear to act through the inhibition of matrix metalloproteinases and angiogenesis, have been used successfully, although multiple treatments are often required with this approach.

Case Description:

A 13-year-old male with an incidentally discovered ABC filling much of the odontoid process but not violating the native odontoid cortex was treated with a single intralesional doxycycline foam injection delivered through a transoral approach with an excellent radiographic result. After placing a Crowe-Davis retractor, a transoral exposure of the odontoid process was performed with neuronavigation guidance. A fluoroscopy-guided Jamshidi needle biopsy was performed and via the needle doxycycline foam (2 mL 50 mg/mL doxycycline, 2 mL 25% albumin, and 1 mL Isovue 370 mixed with 5 mL of air) was infused, filling the cystic cavities of the odontoid process. The patient tolerated the operation well. Two months postoperatively, a computed tomography (CT) scan demonstrated a decrease in the size of the lesion with substantial new bone formation. Repeat CT at 6 months showed no residual cystic lucency, formation of dense new bone, and only minimal irregularity of the cortex at the prior needle biopsy site.

Conclusion:

This case illustrates that the use of doxycycline foam can be an excellent option when managing ABCs that cannot be resected without incurring significant morbidity.
EVALUATION OF THYROID FUNCTION MARKERS IN TYPE 2 DIABETIC PATIENTS IN RELATION TO INSULIN RESISTANCE
Authors: Othman Pshtiwan K. , Kakey Ismail S.
Published: May 2023

Diabetes mellitus (DM) and thyroid disorders are both caused by endocrine abnormalities, and both have been shown to have a reciprocal influence and frequently coexist. Hence, the current study aims to detect the thyroid functions markers among patients with Type 2 diabetes (T2DM). In this research study, 90 enrolled participants aged 40 to 60 years were taken as samples for the study. There were 66 with T2DM and 24 who were non diabetic healthy individual. All individuals were investigated in terms of age, gender, diabetes duration, glycemic control (HbA1c), fasting blood glucose (FBG), diabetic complications, Body mass index (BMI), waist circumference (WC), and family history of DM. Samples were to assess serum thyroid hormones (TSH, FT3 and FT4), HbA1c, FBG, and insulin levels. The study's findings showed higher glucose incidence, hyperinsulinemia and higher insulin resistance (IR) in diabetic patients. Additionally, it has been noted that T2DM patients have low TSH concentrations and elevated blood concentrations of FT4 and FT3 than controls. Moreover, there was a highly significant correlation between serum FT4 and FT3 with values of FBG, insulin and IR. Also, a significant association between WC with insulin and Homa – Ir was noted. In conclusion, the diabetic patients showed significant relations with thyroid functions status.
Intrinsic Bond Strength Index as a halogen bond interaction energy predictor
Authors: Šivickytė Ona , Costa Paulo J.
Published: May 2023

Halogen bonds (XBs) have become increasingly popular over the past few years with numerous applications in catalysis, material design, anion recognition, and medicinal chemistry. To avoid a \textit{post factum} rationalization of XB trends, descriptors can be tentatively employed to predict the interaction energy of potential halogen bonds. These typically comprise the electrostatic potential maximum at the tip of the halogen, ${V_{S, max}}$, or properties based on the topological analysis of the electronic density. However, such descriptors either can only be used with confidence for specific families of halogen bonds or require intense computations and, therefore, are not particularly attractive for large datasets with diverse compounds or biochemical systems. Therefore, the development of a simple, widely applicable, and computationally cheap descriptor remains a challenge as it would facilitate the discovery of new XB applications while also improving the existing ones. Recently, the Intrinsic Bond Strength Index (IBSI) has been proposed as a new tool to evaluate any bond strength, however, it has not been extensively explored in the context of halogen bonding. In this work, we show that IBSI values linearly correlate with the interaction energy of diverse sets of closed-shell halogen-bonded in the ground state, and therefore, can be used to quantitatively predict this property. Although the linear fit models that use quantum-mechanics-based electron density provided MAEs typically below 1~kcal~mol$^{-1}$, this type of calculation might still be computationally heavy in large sets or systems. Therefore, we also explored the exciting possibility to use a promolecular density approach (\pro{}), which only requires the geometry of the complex as an input, being computationally cheap. Surprisingly, the performance was comparable to the QM-based methods, thus opening the door for the usage of \pro{} as a fast, yet accurate, XB energy descriptor in large datasets but also in biomolecular systems such as protein--ligand complexes. We also show that $\delta g^{pair}$ descriptor emerging from the Independent Gradient Model that leads to IBSI can be seen as a term proportional to the overlapping van der Waals volume of the atoms at a given interaction distance.
Data-driven approaches for identifying hyperparameters in multi-step retrosynthesis
Authors: Westerlund Annie , Barge Bente , Mervin Lewis , Genheden Samuel
Published: May 2023

Multi-step retrosynthesis problem can be solved by a search algorithm, such as Monte Carlo tree search (MCTS). The performance of multistep retrosynthesis, as measured by a trade-off in search time and route solvability, therefore depends on the hyperparameters of the search algorithm. In this paper, we demonstrated the effect of three MCTS hyperparameters (number of iterations, tree depth, and tree width) on metrics such as Linear integrated speed-accuracy score (LISAS) and Inverse efficiency score which consider both route solvability and search time. This exploration was conducted by employing three data-driven approaches, namely a systematic grid search, Bayesian optimization over an ensemble of molecules to obtain static MCTS hyperparameters, and a machine learning approach to dynamically predict optimal MCTS hyperparameters given an input target molecule. With the obtained results on the internal dataset, we demonstrated that it is possible to identify a hyperparameter sets which outperform the current AiZynthFinder default setting and appeared optimal across a variety of target input molecules, both on proprietary and public datasets. The settings identified with the in-house dataset reached a solvability of 93% and median search time of 151s for the in-house dataset, and a 74% solvability and 114s for the ChEMBL dataset. These numbers can be compared to the current default settings which solved 85% and 73% during a median time of 110s and 84s, for in-house and ChEMBL, respectively.
Pynta - An automated workflow for calculation of surface and gas-surface kinetics
Authors: Johnson Matthew S. , Gierada Maciej , Hermes Eric D. , Bross David H. , Sargsyan Khachik , Najm Habib N. , Zador Judit
Published: May 2023

Many important industrial processes rely on heterogeneous catalytic systems. However, given all possible catalysts and conditions of interest it is impractical to optimize most systems experimentally. Automatically generated microkinetic models can be used to efficiently consider many catalysts and conditions. However, these microkinetic models require accurate estimation of many thermochemical and kinetic parameters. Manually calculating these parameters is tedious and error prone involving many interconnected computations. We present Pynta, a workflow software for automating the calculation of surface and gas-surface reactions. Pynta takes the reactants, products and atom maps for the reactions of interest, generates sets of initial guesses for all species and saddle points, runs all optimizations, frequency, and IRC calculations and computes the associated thermochemistry and rate coefficients. It is able to consider all unique adsorption configurations for both adsorbates and saddle points allowing it to handle high index surfaces and bidentate species. Pynta implements a new saddle point guess generation method called harmonically forced saddle point searching (HFSP). HFSP defines harmonic potentials based on the optimized adsorbate geometries and which bonds are breaking and forming that allow initial placements to be optimized using the GFN1-xTB semiempirical method to create reliable saddle point guesses. This method is reaction class agnostic and fast, allowing Pynta to consider all possible adsorbate site placements efficiently. We demonstrate Pynta on 11 diverse reactions involving monodenate, bidentate and gas-phase species, many distinct reaction classes and both a low and a high index facet of Cu. Our results suggest that it is very important to consider reactions between adsorbates adsorbed in all unique configurations for inter-adsorbate group transfers and reactions on high index surfaces.
Photoinduced cobalt catalysis for the reductive coupling of pyridines and dienes enabled by paired single-electron transfer
Authors: Qin Jingyang , Barday Manuel , Jana Samikshan , Sanosa Nil , Funes-Ardoiz Ignacio , Teskey Christopher
Published: May 2023

The development of methods to form C–C bonds from readily-available starting materials is essential in driving innovation of functional molecules. In this context, hydrofunctionalisation of feedstock alkenes via catalytic hydrogen atom transfer from an earth-abundant metal can be an effective and efficient approach. However, the range of amenable coupling partners for C–C bond formation is predominantly limited to strongly electrophilic radical traps. Here, we report an alternative approach: simultaneous formation of the key cobalt-hydride intermediate and the persistent radical of easily-synthesised pyridyl phosphonium salts is enabled through paired, photoinduced single-electron transfer. This facilitates selective coupling of dienes and styrenes in a traceless manner at the C4-position of a wide-range of pyridine substrates. The mildness of the method is underscored by its functional group tolerance and demonstrated by applications in late-stage-functionalisation of drugs. Based on a combination of experimental and computational studies, we propose a mechanistic pathway which proceeds through non-reversible hydrogen atom transfer from a cobalt hydride species which is uniquely selective for dienes in the presence of other olefins.
Synergy between Heterobimetallic Active Sites in Hybrid Bilayer Membranes Enhances the Electrocatalytic Activity and Product Selectivity of O2 Reduction
Authors: Zeng Tian , Yu Zuo Hang , Tse Edmund C. M.
Published: May 2023

The development of proton exchange membrane fuel cells is hindered by the sluggish O2 reduction reaction (ORR) kinetics. At present, precious metal catalysts are unable to enhance the ORR kinetics efficiently. To address this challenge, hybrid bilayer membranes (HBMs) with non-precious catalytic sites have been developed to independently control proton and electron transfer kinetics in ORR. Inspired by the structural properties of oxidases, a biomimetic CuFe active center was examined as an ORR electrocatalyst. This bimetallic HBM displayed an ORR activity that is 1.4 times higher than the monometallic systems and the highest Faradaic efficiency for H2O (~94%) among Cu-, Fe-, Ni-, and Co-based HBMs. Further investigation into H2O2 reduction revealed a parallel 2e–+2e– mechanism, highlighting the synergistic effect of the CuFe site in catalyzing ORR. These findings are envisioned to spark future rational design and optimization of catalysts for more efficient electrochemical processes.
Finite-size Effects on the Calculation of X-ray Scattering from Molecular Dynamics Simulations
Authors: Ougaard Dohn Asmus , Markmann Verena Isabell , Nimmrich Amke , Haldrup Kristoffer , Møller Klaus Braagaard , Nielsen Martin Meedom
Published: May 2023

Structural studies using x-ray scattering methods to investigate molecules in solution are shifting focus towards including the role and effects of the surrounding solvent. However, forward models based on molecular dynamics (MD) simulations to simulate structure factors and x-ray scattering from interatomic distributions such as radial distribution functions (RDFs) face limitations imposed by simulations, particularly at low values of the scattering vector q. In this work, we show how the value of the structure factor at q = 0 calculated from RDFs sampled from finite MD simulations is entirely dependent on the size of the simulation cell. We derive a new, simple method to correct the RDFs to eliminate this error, and compare it to two other RDF- correction methods developed for Kirkwood-Buff theory applications. We present a quantitative test to assess the reliability of the simulated low-q scattering signal, and show that our RDF- correction successfully recovers the correct q = 0 limit for neat water. We investigate the effect of MD-sampling time on the RDF-corrections, before advancing to a more realistic example system comprised of a solvated transition metal complex, sampled in a series of water cells with increasing density. We show that our correction recovers the correct q = 0 behaviour for increasing density. Furthermore, we employ a simple continuum scattering model to dissect the total scattering signal from the solvent-solvent structural correlations in a solute-solvent model system to find two distinct contributions: a non-local ’density’-contribution and a local contribution from the solvent shell. We show how the second contribution can be approximated without also including the density-contribution. Finally, we provide a ’best-practices’-checklist for experimentalists planning to incorporate explicit solvation MD simulations in future work, offering guidance for improving the accuracy and reliability of structural studies using x-ray scattering methods in solution.
Computational Investigations Complement Experiment for a System of Non-Covalently Bound Asphaltene Model Compounds
Authors: King Nathanael J. , Brown Alex
Published: May 2023

In this paper, the aggregation of asphaltene model compounds has been explored using a combination of density functional tight-binding (DFTB) and density functional theory (DFT), in a manner that revisits an experimental study from 2015 by Schulze, Lechner, Stryker, and Tykwinski. The model compounds investigated include a porphyrin with an acidic side chain, and a three-island archipelago compound with pyridine as the central island, and pyrene for the outer islands. The possible stoichiometries and conformations for complexes were explored and compared to the experimental results. Our computational results show that there are four possible complexes involving these two model compounds with large (K>1000) equilibrium constants of formation, which will exist in competition with each other. We find that both hydrogen bonding and π − π stacking are important to this aggregation. On the other hand, neither water-mediated aggregation nor coordination to open porphyrin sites was found to be significant, in contrast to some previous suggestions of their importance. The multiple possible stoichiometries of complexes confound some of the analysis done in the experimental paper, as Job plots assume that only one complex is present. Gibbs free energies of association were determined for various complexes, with and without microhydration, at the ωB97X-V/def2-QZVPP//ωB97X-D4/def2-SVP level of theory. We also briefly explore some of the factors influencing the change in NMR chemical shift for select nuclei reported in the experimental paper.
Tunable quantum coherence of organic luminescent radical qubits centered in star-like block copolymers and self-assembling nanostructures
Authors: Hou Liman , Zhang Yushuang , Zhang Yipeng , Jiang Shang-Da , Wang Mingfeng
Published: May 2023

Electronic or nuclear spins such as inorganic ‘nitrogen-vacancy’ centers in diamond and other defects in silicon represent a promising type of quantum bits (qubits) for applications in quantum information processing, data storage as well as quantum sensing. However, it remains challenging to achieve scalable and spatially defined organization of a large number of spins as qubits. Therefore, development of new materials and technologies to regulate spin-spin distance and interaction plays an important role in preservation of quantum coherence and realization of coherent exchange of information between spin qubits. Herein, we report that spatially defined organization of organic radicals as electronic spins can be realized via a strategy of block copolymer self-assembly. We demonstrate quantum coherence and spin-lattice relaxation of organic luminescent radical spins can be facilely tuned using a library of well-defined star-like block copolymers containing a common core of tris[4-(p-benzyl)-2,6-dichlorophenyl]methyl radical in the center, from which diblock polyesters are grafted via controllable ring-opening polymerization. The fine tuning of the incompatibility and the volume ratio of the two blocks of polyesters leads to not only a series of self-assembling patterns (i.e., spheres, cylinders, lamellae, and gyroids) with phase-separation of the spins in the nanometer scale, but also tunable spin-lattice relaxation dynamics and spin coherence lifetimes that strongly depend on the lengths and rigidities of the polymeric matrices surrounding the organic radicals as molecular spins. Such strategy of block copolymer self-assembly may offer a generally applicable approach to integrating and organizing molecular spins as promising qubits into scalable architectures and functional devices towards cutting-edge applications in quantum information processing, quantum computation and spintronics.
A carbon-efficient bicarbonate electrolyzer
Authors: Li Ju , Zhang Zhen , Xi Dawei , Ren Zhichu
Published: May 2023

CO2 electroreduction (CO2ER) is a promising route to carbon-neutral production of various chemicals and fuels. Carbon efficiency is one of the most pressing problems for CO2ER today. While there have been studies on anion exchange membrane (AEM) electrolyzers with CO2(gas) and bipolar membrane (BPM) electrolyzers with HCO3–(aq) feedstock, both suffer from significant carbon efficiency loss. In AEM electrolyzers, this is due to carbonate anion crossover, whereas in BPM electrolyzers, the exsolution of CO2(gas) from the bicarbonate solution is the culprit. Here, we first elucidate the root cause of the low carbon efficiency of liquid bicarbonate electrolyzers with thermodynamic calculations, then achieve carbon-efficient CO2ER by adopting a near-neutral-pH cation exchange membrane (CEM) and CO2(gas) partial pressure management, with tin nanoparticle catalysts. We have converted highly concentrated bicarbonate solution to solid formate fuel with a yield (carbon efficiency) of > 96%. The device test was demonstrated at 100 mA cm–2 with a full-cell voltage of 3.1 V for over 100 h. This strategy enables full conversion of HCO3–(aq) feedstock to energy-dense solid formate fuel at ambient pressure and temperature with renewable electricity. Importantly, it can power direct formate fuel cells (DFFCs) which exhibit promising power density for seasonal energy storage.
Accurate Prediction of HSE06 Band Structures for a Diverse Set of Materials Using ∆-learning
Authors: Adhikari Santosh , Clary Jacob , Sundararaman Ravishankar , Musgrave Charles , Vigil-Fowler Derek , Sutton Christopher
Published: May 2023

We used machine learning (ML) to accurately predict eigenvalues of the hybrid HSE06 functional using eigenvalues computed by the less computationally expensive PBE and associated electronic features based on the k-point resolved atomic band char- acter. The ML model was trained using eigenvalues from only one k-point for each of the 168 compounds in the training set. The HSE06 eigenvalues across all k-points were then predicted for a separate set of 169 compounds with a mean absolute error (MAE) of 0.13 eV, representing a significant improvement over the error of PBE-computed eigenvalues relative to HSE06 (0.96 eV). These accurately predicted eigenvalues result in remarkably accurate predictions for the band structures, projected density of states and band gaps, even though the model was not explicitly trained on these other prop- erties. Finally, we demonstrate that our ML model has a similar accuracy for both ternary and quaternary compounds well outside the initial training set and on systems with 112 and 160 atoms, demonstrating its potential to rapidly predict HSE06-quality electronic structures of complex materials that are practically unfeasible for HSE06.
Deep generative model of constructing chemical latent space for large molecular structures with 3D complexity
Authors: Ochiai Toshiki , Inukai Tensei , Akiyama Manato , Furui Kairi , Ohue Masahito , Matsumori Nobuaki , Inuki Shinsuke , Uesugi Motonari , Sunazuka Toshiaki , Kikuchi Kazuya , Kakeya Hideaki , Sakakibara Yasubumi
Published: May 2023

The structural diversity of chemical libraries, which are systematic collections of compounds that have potential to bind to biomolecules, can be represented by chemical latent space. A chemical latent space is a projection of a compound structure into a mathematical space based on several molecular features, and it can express structural diversity within a compound library in order to explore a broader chemical space and generate novel compound structures for drug candidates. Many of the natural compounds produced by living organisms have complicated structures and are highly biologically active. However, no deep learning models exist that can effectively construct chemical latent spaces to handle large and complex compound structures, such as those found in natural compounds, and furthermore manage chirality, which is an essential factor in the 3D complexity of compounds. In this study, we developed a new deep-learning method, called NP-VAE, based on variational autoencoder for handling natural compounds, and constructed a chemical latent space that projected large and complex compound structures including chirality. NP-VAE was successful in construction of the chemical latent space that showed higher accuracy with respect to reconstruction and generalization than the state-of-the-art deep learning methods. Furthermore, by exploring the acquired latent space, we succeeded in comprehensively analyzing a compound library containing natural compounds and generating novel compound structures with optimized functions.
Numerical Simulations of Synthetic Ester Hydrolysis in the Indoor Environment
Authors: Maeng Do Young , McNeill V. Faye
Published: May 2023

The hydrolysis of synthetic esters (SEs), including phthalates and adipates, in damp indoor environments can lead to the release of volatile organic compounds implicated in poor air quality and acute health impacts, known as "sick building syndrome" (SBS). We have adapted the multiphase atmospheric chemistry box model, GAMMA, to simulate SE hydrolysis occurring in surface films in the indoor environment, along with multilayer boundary layer mass transfer and ventilation, in order to investigate this phenomenon on a process level. We then applied the model to analyze three scenarios in which hydrolysis has been hypothesized to have a significant impact on indoor air quality. Simulation results suggest that: (1) alkaline hydrolysis of bis(2-ethylhexyl) adipate (DEHA) and bis(2-ethylhexyl) phthalate (DEHP) from PVC flooring on damp surfaces alone is not sufficient to explain the levels of 2-ethylhexanol reported in indoor air during episodes of SBS; (2) acute exposure to 2,2,4-trimethyl-1,3-pentanediol (TMPD) may be of concern during and shortly after the application of latex paint on an alkaline surface; and (3) alkaline hydrolysis of SEs following their gas-phase uptake in aqueous films is not expected to generate considerable amounts of acids and alcohols associated with SBS.
Chemoselective C(sp)-H Borylation of Terminal Alkynes Catalyzed by a Bis(N-heterocyclicsilylene) Manganese Complex
Authors: Ahuja Himani , Kaur Harleen , Arevalo Rebeca
Published: May 2023

The manganese(II) complex [Mn(SiNSi)Cl2] (SiNSi = 2,6-[EtNSi(NtBu)2CPh]2C5H3N) was an efficient catalyst for the chemoselective C(sp)-H borylation of terminal alkynes. Aliphatic as well as aromatic alkynes containing electron-withdrawing and -donating substituents in different positions have been efficiently borylated. In all cases, the cata-lyst showed an excellent chemoselectivity towards C-H borylation and the reactions proceeded without additives or in-situ activators. Paramagnetic Mn complexes are involved in catalytic turnover which is proposed to occur by a re-dox-neutral Mn(II) cycle. Stoichiometric reactions support that the [Mn(SiNSi)Cl2] precatalyst enters the catalytic cycle by reaction with HBPin. KIE experiments point toward C-H activation of the alkyne as not being involved in the rate-determining step.
Investigating the Necessity of Radiological Analysis in Pulled Elbow
Authors: GENCER Batuhan , SÜER DOĞAN İhsaniye , ÜLGEN Nuri Koray , ARSLAN Mehmet Murat , DOĞAN Özgür
Published: May 2023

Objective: Primary objective was to reveal the necessity of radiological analysis by investigating the differences in radiological findings in the pulled and intact sides of pulled elbow patients. The secondary goal was to examine pulled elbow patients' demographic and radiographic distributions to reveal recurrence-related risk factors. Materials and Methods: In this retrospective prognostic study, 80 patients, treated for pulled elbow between August 2019 and January 2022 were examined. The patient's gender, age, side, and injury mechanism information were evaluated. The radio-capitellar line, the radial epiphyseal angle, and the humero-ulnar angle were evaluated on both injured and intact side X-rays. Results: No missed fractures were detected, and no significant difference was found between injured and intact sides in the radiological analysis (p>0.05). Recurrent dislocations were detected in 14 patients (17.5%). No significant relationship was found between recurrent pulled elbow and gender, side, mechanism of injury, and radiological findings (p>0.05). Conclusion: Although radiographic examination of the pulled elbow is not diagnostically and prognostically necessary, radiographs of the elbow can be taken and examined regarding fracture exclusion and medicolegal concerns. There is no obvious risk factor predicting recurrent dislocation.
The Relationship of Solitary Parathyroid Adenoma Volume with Pre- and Post-operative Parathormone and Calcium Levels
Authors: NAYCI Ali Emre , SEĞMEN Özgür , DOĞAN Selim , FERLENGEZ Ayşe Gül
Published: May 2023

Objective: Parathyroid size, weight, position and histopathological characteristics have been investigated as possible candidates of predictive value. We aimed to investigate the relationship between the volume of the parathyroid gland as calculated by sonographic measurements and the amount of postoperative decrease in serum calcium and parathyroid hormone (PTH) levels . Materials and Methods: Preoperative and postoperative plasma levels of corrected calcium and intact PTH were noted. The size of each adenomatous parathyroid gland was calculated as an ellipsoid based on the preoperative sonographic measurements using the formula “V=π/6 x diameters”. Results: A total of 61 (76.3%) females and 19 (23.8%) males were included in the study. The median age of the patients was 58 years. The average volume of the adenomatous parathyroid gland was calculated to be 13.4 cm3. Plasma levels of both calcium and PTH significantly decreased following surgery (p:0.000, p:0.000, respectively). There was significant correlation between the adenoma volume and the change in calcium value (r: -0.500, p:0.000) but not for the PTH value (r: 0.036, p:0.750). Conclusion: Our significant results may suggest a relationship between the volume of adenoma and plasma calcium levels, but more extended studies with larger patient groups are needed for more consistent results.
Application Research of Medical Imaging Practical Teaching Based on Virtual Simulation Teaching Platform
Authors: Zhou Yong , Jing Wenbo , Zhou Cheng , Yu Yingying , Gan Xiaojing , Xu Xiaoyan
Published: May 2023

Objective: To explore the application effect of virtual simulation teaching platform in the practical teaching of medical imaging. Methods: A total of 97 students majoring in medical imaging technology of class 2022 were selected and divided into two groups according to the random number method: control group (n = 48) and observation group (n = 49). The observation group was under the practical teaching mode based on the virtual simulation teaching platform, while the control group was under the traditional multimedia teaching mode. Questionnaire survey and teaching assessment were carried out after the teaching period, and the application effects of the two teaching modes were compared. Results: The reading and theoretical scores of the students in the observation group were significantly higher than those of the students in the control group (P < 0.01); there were statistically significant differences in the results of the questionnaire survey (improved learning interest, improved language expression, improved ability to comprehensively analyze problems, and improved teamwork awareness) between the two groups of students (P < 0.05); the students in the observation group were markedly more satisfied with the teaching content, teaching methods, and teaching quality than the students in the control group (P < 0.05). Conclusion: The medical imaging practical teaching mode based on virtual simulation platform not only helps improve students’ theoretical understanding and practical ability in medical imaging technology, but also improves students’ learning interest, language expression ability, ability to comprehensively analyze problems, communication skills, teamwork awareness, and satisfaction with the teaching content, teaching methods, and teaching quality. Therefore, it has wide application value in medical specialty education.
Dosimetric Comparative Analysis of Volumetric Modulated Arc Therapy and Intensity-Modulated Radiation Therapy in Cervical Cancer
Authors: He Ruixin
Published: May 2023

Objective: To carry out dosimetric comparison between volumetric modulated arc therapy (VMAT) and intensity-modulated radiation therapy (IMRT) in cervical cancer. Methods: 50 postoperative cervical cancer patients were included in this study. The patients were admitted for treatment from January 2021 to January 2022. VMAT and IMRT plans were designed for each patient to analyze the dose distribution in the target area of the two treatment techniques. Results: Comparing the monitor unit for single treatment (638.21 ± 116.21 MU) and time of single treatment (143.21 ± 23.14 s) in the observation group and the monitor unit for single treatment (932.14 ± 74.11 MU) and time of single treatment (223.14 ± 17.26 s) in the control group, there was significant difference (P < 0.05); there was also significant difference (P < 0.05) between the normal tissue (bladder and rectum) of the observation group and that (bladder and rectum) of the control group. Conclusion: VMAT is more effective in cervical cancer, and it has a certain protective effect on normal tissues in patients and can reduce the radiation dose.
Clinical Analysis of Patients with Cervical Cancer After Adequate Radiotherapy and Surgery
Authors: Mi Wei
Published: May 2023

Objective: To explore the effect of giving adequate radiotherapy before surgery on the recovery of patients with cervical cancer. Methods: An experimental study was carried out in Aviation General Hospital (hereafter referred as our hospital) from March 2022 to March 2023. Fifty patients with cervical cancer were retrospectively analyzed. The patients underwent surgery 15–20 days after adequate external radiotherapy, and the clinical effect was analyzed. Results: The symptoms of the patients were relieved, among which contact bleeding and irregular vaginal bleeding completely resolved in 27 patients and 19 patients, respectively; although intermittent vaginal bleeding persisted in 3 patients, the symptom improved compared with before treatment; for 1 patient, the treatment was ineffective, as there was no significant improvement in symptoms. For patients with stage IB2 cancer, the tumor reduction rate after treatment was about 50%–70%, but the reduction in 2 patients was insignificant. Conclusion: Cervical cancer is a serious condition. Adequate radiotherapy before surgery has a significant effect. It reduces the difficulty of surgery and creates an opportunity for patients to undergo surgery, thus improving the treatment effect. Therefore, it is worthy of clinical promotion.
Питання ПРО в політиці США: вплив на європейську безпеку
Authors: Скрипник Максим
Published: May 2023

Поширення ракетних технологій у ХХІ ст. серед країн, що демонструють відкриту антизахідну політику, призвели до повернення в політиці США до питання розбудови системи національної протиракетної оборони. Однак, згодом Сполучені Штати оголошують про плани щодо розвитку європейської системи протиракетної оборони (ПРО). З огляду на зазначене, у статті досліджуються причини, які призвели до актуалізації питання ПРО в безпековій політиці Вашингтону, в тому числі ті, що обумовили появу ідей щодо розгортання європейської системи ПРО у ХХІ ст. Простежуючи історію окресленого питання наприкінці ХХ ст., автор розкриває його комплексність, що пов’язана як із неоднозначною оцінкою розбудови потенціалу ПРО у середині американського політичного істеблішменту, так і з міжнародною реакцією. Зазначено, що перспективи, пов’язані із ПРО, залишаються частиною стратегічного діалогу між США та Росією, який сформувався ще за часів «холодної війни» та не виключався з порідку денного у переговорах між державами щодо контролю над озброєнням. Автор наводить аргументи, які вказують на те, що в питанні ПРО США спираються на головну причину: зростання загрози ракетного удару з боку Північної Кореї та Ірану, що вимагає відповідної реакції. Відповіддю на стрімкий розвиток ракетних програм цих країн стало рішення про розбудову національної та європейської системи ПРО. В статті розкриваються оцінки такого рішення з боку інших міжнародних акторів, зокрема Росії, Китаю та європейських держав. Показано, що пропри спроби Вашингтону підтримувати співробітництво з російською стороною, негативна реакція з боку Москви на тлі деструктивної позиції щодо пошуку спільних підходів до взаємного гарантування безпеки не сприяла посиленню безпеки в Європі. Розмірковуючи про вплив рішення США щодо розбудови ЄвроПРО на стабільність системи європейської безпеки, автор у висновках підсумовує, що таке рішення було обумовлене тими загрозами, що визначали безпекове середовище на поточний момент. Окрім того, невідповідність сприйняття цих загроз та низка внутрішніх обмежень Росії стали приводом для останньої реалізувати власні агресивні плани на європейському континенті.
Сучасний світ «ідеального шторму» та «мережі фортець»: рефлексії інтелектуалів
Authors: Корновенко Сергій , Пасічна Юлія
Published: May 2023

Констатуємо ідейно-змістову спорідненість між ідеями, що містяться у промові Ж. Борреля та есе Ю. Харарі, текстах філософів-метамодерністів стосовно сучасного світу. Вони тісно перегукуються з теоретичною думкою миротворчої традиції XVII – XVIII ст. Публічні тексти сучасних інтелектуалів співзвучні у тому, що кризи останніх десятиліть лише посили колективне бажання світової спільноти в напрямі пошуку нових форм, способів тощо якіснішого співіснування. Цінності та інституції постмодерну вичерпали свій потенціал. Вони мають поступитися новим принципам світопорядку, що ґрунтуються на нових засадах мислення, сприйняття, реагування на виклики тощо. Одним із таких, на наше переконання, може бути принцип комплементарності (взаємодоповнення). В інтерпретації Ж. Борреля – «емпатії», Ю. Харарі – «між патріотизмом та глобалізмом відсутній внутрішній дисонанс». У розмінні метамодерністів – «відродження щирості, надії, романтизму, емоційності та потенціалу до величних наративів та універсальних істин, не відкидаючи все те, чому ми навчилися завдяки постмодернізму».

На нашу думку, «ідеальний шторм», «крах «нового миру»» як для дипломатів, так і для істориків, філософів-метамодерністів – не лише стан сучасного світу, а і час, в якому «дух епохи постійно кує нове». Долаючи коливання, невизначеність тощо, європейська і світова політика формує реальність, яка, сподіваємось, буде якісно краща за попередню, в якій мир стане справжньою цінністю, а не інструментом маніпуляцій.