bluuebunny/crossref_metadata_2025_split huggingface dataset:
Protein–ligand binding affinity prediction of cyclin‐dependent kinase‐2 inhibitors by dynamically averaged fragment molecular orbital‐based interaction energy
Authors: Takaba Kenichiro , Watanabe Chiduru , Tokuhisa Atsushi , Akinaga Yoshinobu , Ma Biao , Kanada Ryo , Araki Mitsugu , Okuno Yasushi , Kawashima Yusuke , Moriwaki Hirotomo , Kawashita Norihito , Honma Teruki , Fukuzawa Kaori , Tanaka Shigenori 
Published: June 2022

AbstractFragment molecular orbital (FMO) method is a powerful computational tool for structure‐based drug design, in which protein–ligand interactions can be described by the inter‐fragment interaction energy (IFIE) and its pair interaction energy decomposition analysis (PIEDA). Here, we introduced a dynamically averaged (DA) FMO‐based approach in which molecular dynamics simulations were used to generate multiple protein–ligand complex structures for FMO calculations. To assess this approach, we examined the correlation between the experimental binding free energies and DA‐IFIEs of six CDK2 inhibitors whose net charges are zero. The correlation between the experimental binding free energies and snapshot IFIEs for X‐ray crystal structures was R2 = 0.75. Using the DA‐IFIEs, the correlation significantly improved to 0.99. When an additional CDK2 inhibitor with net charge of −1 was added, the DA FMO‐based scheme with the dispersion energies still achieved R2 = 0.99, whereas R2 decreased to 0.32 employing all the energy terms of PIEDA.
Tree Parzen estimator for global geometry optimization: A benchmark and database of experimental gas‐phase structures of organic molecules
Authors: Andreadi Nikolai , Zankov Dmitry , Karpov Kirill , Mitrofanov Artem 
Published: June 2022

AbstractFinding global and local minima on the potential energy surface is a key task for most studies in computational chemistry. Having a set of possible conformations for chemical structures and their corresponding energies, one can judge their chemical activity, understand the mechanisms of reactions, describe the formation of metal‐ligand and ligand‐protein complexes, and so forth. Despite the fact that the interest in various minima search algorithms in computational chemistry arose a while ago (during the formation of this science), new methods are still emerging. These methods allow to perform conformational analysis and geometry optimization faster, more accurately, or for more specific tasks. This article presents the application of a novel global geometry optimization approach based on the Tree Parzen Estimator method. For benchmarking, a database of small organic molecule geometries in the global minimum conformation was created, as well as a software package to perform the tests.
Muscle strength and incidence of depression and anxiety: findings from the UK Biobank prospective cohort study
Authors: Cabanas‐Sánchez Verónica , Esteban‐Cornejo Irene , Parra‐Soto Solange , Petermann‐Rocha Fanny , Gray Stuart R. , Rodríguez‐Artalejo Fernando , Ho Frederick K. , Pell Jill P. , Martínez‐Gómez David , Celis‐Morales Carlos 
Published: June 2022

AbstractBackgroundDepression and anxiety are the leading mental health problems worldwide; depression is ranked as the leading cause of global disability with anxiety disorders ranked sixth. Preventive strategies based on the identification of modifiable factors merit exploration. The aim of the present study was to investigate the associations of handgrip strength (HGS) with incident depression and anxiety and to explore how these associations differ by socio‐demographic, lifestyle, and health‐related factors.MethodsThe analytic sample comprised 162 167 participants (55% women), aged 38–70 years, from the UK Biobank prospective cohort study. HGS was assessed at baseline using dynamometry. Depression and anxiety were extracted from primary care and hospital admission records. Cox proportional models were applied, with a 2 year landmark analysis, to investigate the associations between HGS and incident depression and anxiety.ResultsOf the 162 167 participants included, 5462 (3.4%) developed depression and 6614 (4.1%) anxiety, over a median follow‐up period of 10.0 years (inter‐quartile range: 9.3–10.8) for depression and 9.9 (inter‐quartile range: 9.0–10.8) for anxiety. In the fully adjusted model, a 5 kg lower HGS was associated with a 7% (HR: 1.07 [95% CI: 1.05, 1.10]; P < 0.001) and 8% (HR: 1.08 [95% CI: 1.06, 1.10]; P < 0.001) higher risk of depression and anxiety, respectively. Compared with participants in the sex and age‐specific highest tertiles of HGS, those in the medium and lowest tertiles had an 11% (HR: 1.11 [95% CI: 1.04, 1.19]; P = 0.002) and 24% (HR: 1.24 [95% CI: 1.16, 1.33]; P < 0.001) higher risk of depression and 13% (HR: 1.13 [95% CI: 1.06, 1.20]; P < 0.001) and 27% (HR: 1.27 [95% CI: 1.19, 1.35]; P < 0.001) higher risk of anxiety, respectively. The association of HGS with depression was stronger among participants with average or brisk walking pace (vs. slow walking pace; Pinteraction < 0.001). The association with anxiety was stronger in those participants aged ≥58 years (vs. ≤58 years; Pinteraction = 0.002) and those living in more affluent areas (vs. deprived; Pinteraction = 0.001).ConclusionsHandgrip strength was inversely associated with incident depression and anxiety. Because HGS is a simple, non‐invasive, and inexpensive measure, it could be easily used in clinical practice to stratify patients and identify those at elevated risk of mental health problems. However, future research should assess if resistance training aimed at increasing HGS can prevent the occurrence of mental health conditions.
Coloring (P5,gem) $({P}_{5},\text{gem})$‐free graphs with Δ−1 ${\rm{\Delta }}-1$ colors
Authors: Cranston Daniel W. , Lafayette Hudson , Rabern Landon 
Published: June 2022

AbstractThe Borodin–Kostochka Conjecture states that for a graph , if and , then . We prove the Borodin–Kostochka Conjecture for ‐free graphs, that is, graphs with no induced and no induced .
“I'm prepared for this moment”: The role of mindfulness in the psychosocial health of women of color
Authors: Sebastian Bini B. , Slaten Christopher D. 
Published: June 2022

AbstractThis study utilized a phenomenological approach to explore how women of color (N = 7) engage in mindfulness practices to improve their psychosocial well‐being, specifically as it relates to identity development and belongingness. Five themes emerged: awareness of mind–body connection, resilience in the face of discrimination, empathic perspective‐taking, awareness of internalized biases, and global sense of belonging. Implications for counselors and future research are discussed.
Mutual inductance model of double printed circuit board‐based coplanar rectangular spiral coils for eddy‐current testing
Authors: Wu Dehui , Lin Shibin , Chen Hongfu , Wang Xiaohong 
Published: June 2022

AbstractIn the field of eddy‐current testing (ECT), most studies on detection probes are primarily based on circular solenoid coils; related research on rectangular spiral coils is rare. In this study, an analytical model of the mutual inductance (MI) between two coplanar rectangular spiral coils was developed in which the two coplanar rectangular spiral coils were placed above a conductive plate. The MI calculation does not need to consider the thickness of the coils, which is consistent with the actual situation of the printed circuit boards (PCB)‐based spiral coils, and simplifies the multi‐turn rectangular spiral coil into a set of concentric single‐turn coils. Two experimental setups were constructed to verify the analytical model and they were used to detect defects in the aluminium plate. The experimental results indicate that the analytical model can be used to evaluate the performance of ECT probes using PCB‐based spiral coils, through the geometrical dimensions of the coils, centre distance and lift‐off, and so forth. Compared with traditional methods, this method can still obtain satisfactory calculation accuracy after ignoring thickness parameters. The analytical model is also an effective tool to aid in the design of detection probes and optimisation of related parameters.
Ion release and local effects of titanium metal particles from dental implants: An experimental study in rats
Authors: Toledano‐Serrabona Jorge , Camps‐Font Octavi , de Moraes Diogo Pompéu , Corte‐Rodríguez Mario , Montes‐Bayón María , Valmaseda‐Castellón Eduard , Gay‐Escoda Cosme , Sánchez‐Garcés M. Ángeles 
Published: June 2022

AbstractBackgroundThe objective of this study was to evaluate the accumulation of ions in blood and organs caused by titanium (Ti) metal particles in a mandibular defect in rats, together with a description of the local reaction of oral tissues to this Ti alloy debris.MethodsTwenty Sprague‐Dawley rats were randomly distributed into three groups: an experimental group with a mandibular bone defect filled with metallic debris obtained by implantoplasty; a positive control group; and a negative control group. Thirty days after surgery, the rats were euthanized and perilesional tissue surrounding the mandibular defect was removed, together with the lungs, spleen, liver, and brain. Two blood samples were collected: immediately before surgery and before euthanasia. The perilesional tissue was histologically analyzed using hematoxylin‐eosin staining, and Ti, aluminum, and vanadium ion concentrations in blood and organs were measured by TQ‐ICP‐MS. Descriptive and bivariate analyses of the data were performed.ResultsAll rats with implanted metal debris showed metal particles and a bone fracture callus on the osseous defect. The metal particles were surrounded by a foreign body reaction characterized by the presence of histiocytes and multinucleated giant cells (MNGCs). The experimental group had a significant higher concentration of Ti ions in all studied organs except lung tissue (p < 0.05). In addition, there were more V ions in the brain in the experimental group (p = 0.008).ConclusionsAlthough further studies are required to confirm the clinical relevance of these results, Ti metal particles in the jaw might increase the concentration of metal ions in vital organs and induce a foreign body reaction.
Climate change and range restriction of common salamanders in eastern Canada and the United States
Authors: Widmer Brian W. , Gehring Thomas M. , Heumann Benjamin W. , Nicholson Kirsten E. 
Published: June 2022

AbstractThe sensitivity of amphibian species to shifts in environmental conditions has been exhibited through long‐term population studies and the projection of ecological niche models under expected conditions. Species in biodiversity hotspots have been the focus of ample predictive modeling studies, while, despite their significant ecological value, wide‐ranging and common taxa have received less attention. We focused on predicting range restriction of the spotted salamander (Ambystoma maculatum), blue‐spotted salamander (A. laterale), four‐toed salamander (Hemidactylium scutatum), and red‐backed salamander (Plethodon cinereus) under future climate scenarios. Using bias‐corrected future climate data and biodiversity database records, we developed maximum entropy (MaxEnt) models under current conditions and for climate change projections in 2050 and 2070. We calculated positivity rates of species localities to represent proportions of habitat expected to remain climatically suitable with continued climate change. Models projected under future conditions predicted average positivity rates of 91% (89–93%) for the blue‐spotted salamander, 23% (2–41%) for the spotted salamander, 4% (0.7–9%) for the four‐toed salamander, and 61% (42–76%) for the red‐backed salamander. Range restriction increased with time and greenhouse gas concentration for the spotted salamander, four‐toed salamander, and red‐backed salamander. Common, widespread taxa that often receive less conservation resources than other species are at risk of experiencing significant losses to their climatic ranges as climate change continues. Efforts to maintain populations of species should be focused on regions expected to experience fewer climatic shifts such as the interior and northern zones of species' distributions.
The contributions of soil biochemical characteristics and soil organic carbon (SOC) structure to SOC mineralization rate during forest succession on the Loess Plateau, China
Authors: Zhang Qi , Liu Yingyi , Liu Yongmin , Liu Hanyu , Zhang Zhenjiao , Gao Qiqian , Wang Yuanzhuo , Feng Yongzhong , Yang Gaihe , Ren Chengjie , Han Xinhui 
Published: June 2022

AbstractSoil organic carbon (SOC) mineralization is a process driven by microorganisms and is considered to be one of the main forms of carbon loss in land restoration. However, the interaction of SOC structures and bacteria that drive SOC mineralization remain unclear. Therefore, four forest succession stages were investigated on the Loess Plateau of Northern China: (1) primary stage Betula platyphylla (BP); (2) transitional stage which were two mixed communities of Populus davidiana and Quercus wutaishanica with different proportions (PQ1); (3) (PQ2) and (4) the late stage was climax communities of Quercus wutaishanica (QW). The Illumina sequencing of the 16S rRNA gene and Fourier transformation infrared (FTIR‐ATR) spectroscopy were used to clarify the regulation mechanism of microbial activity on SOC mineralization during forest succession through the perspective of SOC structures. Our results indicated higher aromatics‐C in QW contributed to decreased SOC mineralization ratio (SMR). Redundancy analysis confirmed SOC structures–bacteria interaction and revealed the groups Acidobacteria correlated with recalcitrant SOC structures while Proteobacteria and Bacteroides correlated with labile SOC structures, respectively. Moreover, the partial least squares path model revealed that the SOC and C:N ratio act on soil bacteria community characteristics, and the higher abundance of Acidobacteria and the increase of aromatics‐C decreased SMR. Collectively, these findings highlight the importance of bacteria–SOC structures interaction in decreased SMR and contribute to an improved understanding of how forest succession regulates carbon mineralization.
Covalent Triazine Frameworks and Porous Carbons: Perspective from an Azulene‐Based Case
Authors: Jiang Kaiyue , Peng Peipei , Tranca Diana , Tong Gangsheng , Ke Changchun , Lu Chenbao , Hu Jun , Liang Haiwei , Li Jiantong , Zhou Shengqiang , Kymakis Emmanuel , Zhuang Xiaodong 
Published: June 2022

AbstractCovalent triazine frameworks (CTFs) are among the most valuable frameworks owing to many fantastic properties. However, molten salt‐involved preparation of CTFs at 400–600 °C causes debate on whether CTFs represent organic frameworks or carbon. Herein, new CTFs based on the 1,3‐dicyanoazulene monomer (CTF‐Azs) are synthesized using molten ZnCl2 at 400–600 °C. Chemical structure analysis reveals that the CTF‐Az prepared at low temperature (400 °C) exhibits polymeric features, whereas those prepared at high temperatures (600 °C) exhibit typical carbon features. Even after being treated at even higher temperatures, the CTF‐Azs retain their rich porosity, but the polymeric features vanish. Although structural de‐conformation is a widely accepted outcome in polymer‐to‐carbon rearrangement processes, the study evaluates such processes in the context of CTF systems. A proof‐of‐concept study is performed, observing that the as‐synthesized CTF‐Azs exhibit promising performance as cathodes for Li‐ and K‐ion batteries. Moreover, the as‐prepared NPCs exhibit excellent catalytic oxygen reduction reaction (ORR) performance; hence, they can be used as air cathodes in Zn‐air batteries. This study not only provides new building blocks for novel CTFs with controllable polymer/carbon features but also offers insights into the formation and structure transformation history of CTFs during thermal treatment.
Comparison of Mini Nutritional Assessment‐Short and Long Form to predict all‐cause mortality up to 7 years in geriatric outpatients
Authors: Ozturk Yelda , Sarikaya Derya , Emin Kuyumcu Mehmet , Yesil Yusuf , Koca Meltem , Guner Oytun Merve , Unsal Pelin , Balci Cafer , Balam Dogu Burcu , Cankurtaran Mustafa , Halil Meltem 
Published: June 2022

AbstractBackgroundWe aimed to find out whether the Mini Nutritional Assessment‐Short Form (MNA‐SF) can predict mortality up to 7 years when compared with the Mini Nutritional Assessment‐Long Form (MNA‐LF) in geriatric outpatients.MethodsThis retrospective study was conducted in patients (≥65 years) who were admitted to the geriatric outpatient clinic of a university hospital. MNA‐SF and MNA‐LF results were available for all patients. Patients were grouped as normal nutrition status (score 12–14), at risk of malnutrition (score between 8 and 11), or malnourished (score ≤7) according to MNA‐SF. Based on MNA‐LF, patients had normal nutrition status (score ≥24), were at risk of malnutrition (score 17–23.5), or were malnourished (score <17). Survival of the patients was assessed retrospectively.ResultsThe study included 209 patients (62.2% female). During the 7‐year follow‐up, 77 (36.8%) patients died. After adjusting for age, sex, and Charlson comorbidity index, MNA‐SF was significantly associated with all‐cause mortality during 6‐month, 1‐year, 3‐year, 5‐year, and 7‐year follow‐up time. MNA‐LF was superior to MNA‐SF to estimate 6‐month (P = 0.004) and 1‐year mortality (P = 0.031). There was no difference between MNA‐SF and MNA‐LF regarding 3‐year, 5‐year, and 7‐year mortality.ConclusionMNA‐SF can predict short‐term and long‐term mortality in geriatric outpatients as well as MNA‐LF. A cut‐off value of 11, indicating risk of malnutrition according to MNA‐SF, may be used for the risk estimation of 1‐year, 3‐year, and 5‐year mortality. Therefore, this study highlights the importance of screening all geriatric outpatients for malnutrition and especially the risk of malnutrition for early intervention and treatment.
The application of technology to improve cognition in older adults: A review and suggestions for future directions
Authors: Leung Carole , Wong Kai Chun , So Winnie W. Y. , Tse Zita C. K. , Li Duo , Cao Yuan , Shum David H. K. 
Published: June 2022

AbstractThe rapidly increasing worldwide population of older adults, along with the increasing prevalence of cognitive impairment and dementia in this population, is a growing health‐care problem. As such, advances in technology‐based cognitive interventions and games are playing an increasingly key role in preserving and improving older adults' cognitive function, especially during the COVID‐19 pandemic when opportunities for face‐to‐face activities or training are few. In this paper, we summarize from previous studies systematic reviews and meta‐analyses on the various types of technology used in cognitive interventions (namely, computerized cognitive training, virtual‐reality interventions and robot‐assisted interventions) and the empirical evidence on the effects of these technologies on global and specific cognitive functions in healthy and clinical populations of older adults (e.g., older adults with mild cognitive impairment or dementia). We also describe older adults' perceptions, experiences and acceptance of these technologies. Finally, we discuss the limitations, challenges and future avenues of research in this field.
Delineating genetic regulation of cannabinoid biosynthesis during female flower development in Cannabis sativa
Authors: Apicella Peter V. , Sands Lauren B. , Ma Yi , Berkowitz Gerald A. 
Published: June 2022

AbstractCannabinoids are predominantly produced in the glandular trichomes on cannabis female flowers. There is little known on how cannabinoid biosynthesis is regulated during female flower development. We aim to understand the rate‐limiting step(s) in the cannabinoid biosynthetic pathway. We investigated the transcript levels of cannabinoid biosynthetic genes together with cannabinoid contents during 7 weeks of female flower development. We demonstrated that the enzymatic steps for producing cannabigerol (CBG), which involve genes GPPS, PT, TKS, and OAC, could rate limit cannabinoid biosynthesis. Our findings further suggest that upregulation of cannabinoid synthases, CBDAS and THCAS in a commercial hemp and medical marijuana variety, respectively, is not critical for cannabinoid biosynthesis. The cannabinoid biosynthetic genes are generally upregulated during flower maturation; increased expression occurs coincident with glandular trichome development and cannabinoid production in the maturing flower. The results also suggest that different cannabis varieties may experience discrete transcriptional regulation of cannabinoid biosynthetic genes. In addition, we showed that methyl jasmonate (MeJA) can potentially increase cannabinoid production. We propose that biweekly applications of 100 μM MeJA starting from flower initiation would be efficacious for promoting cannabinoid biosynthesis. Our findings provide important genetic information for cannabis breeding to generate new varieties with favorable traits.
Clinical radiological and pathological staging of children with hypersensitivity pneumonitis
Authors: Ozsezen Beste , Özcan H. Nursun , Emiralioglu Nagehan , Ocak Ece , Ademhan Tural Dilber , Sunman Birce , Nayir Buyuksahin Halime , Guzelkas İsmail , Cinel Güzin , Orhan Diclehan , Yalçın Ebru , Doğru Deniz , Özçelik Uğur , Kiper Nural 
Published: June 2022

AbstractObjectiveHypersensitivity pneumonitis (HP) is rare in the pediatric population. To date, there are no studies defining a correlation between clinical, radiological, and pathological findings in children with HP. The objective of this study is to define the clinical, and radiological characteristics and prognosis of childhood HP and to examine the clinical, radiological, and pathological correlation between HP stages.MethodsPatients with suspected HP and followed at two tertiary care hospitals between 2000 and 2020 were retrospectively evaluated. Computed tomography (CT) of the chest of patients was evaluated by a single radiologist. The interagreement between clinical and radiological severity of the patients was calculated with the κ test.ResultsFourteen children with suspected HP were identified. The results of 10 patients with the definitive diagnosis were as follows: one patient (10%) had acute, five patients (50%) had subacute, and four patients (40%) had chronic HP. The most prominent findings in chest CT were hilar, or hilar and subcarinal lymphadenopathy (80%), centrilobular nodules (60%), patchy or diffuse ground‐glass opacities (50%), and cysts (50%). The interagreement between clinical and radiological severity of the patients was 100% (approximate significance: 0.003). The diagnosis of four patients with suspected HP who were unresponsive to standardized medical treatments or developed multisystem involvement was diagnosed with other diseases. One patient (10%) with definitive chronic HP died due to respiratory failure during follow up.ConclusionSimilar to adult HP, the prognosis is worse in children with existing fibrotic equivalents in chest CT. Patients who are not responding to standard medical treatments or develop multisystem involvement should be evaluated for other lung diseases.