bluuebunny/crossref_metadata_2025 huggingface dataset:
Tissue sample preparations for preclinical research determined by molecular imaging mass spectrometry using matrix‐assisted laser desorption/ionization
Authors: Buszewska‐Forajta Magdalena , Rafińska Katarzyna , Buszewski Boguslaw
Published: February 2022

Matrix‐assisted laser desorption/ionization ‐ imaging mass spectrometry is an alternative tool, which can be implemented in order to obtain and visualize the “omic” signature of tissue samples. Its application to clinical study enables simultaneous imaging‐based morphological observations and mass spectrometry analysis. Application of fully informative material like tissue allows obtaining the complex and unique profile of analyzed samples. This knowledge leads to diagnosing disease, studying the mechanism of cancer development, selecting the potential biomarkers as well as correlating obtained images with prognosis. Nevertheless, it is worth noticing that this method is found to be objective but the result of the analysis is mainly influenced by the sample preparation protocol, including the collection of biological material, its preservation, and processing. However, the application of this approach requires a special sample preparation procedure. The main goal of the study is to present the current knowledge on the clinical application of matrix‐assisted laser desorption/ionization with imaging mass spectrometry in cancer research, with particular emphasis on the sample preparation step. For this purpose, several protocols based on cryosections and formalin‐fixed paraffin‐embedded tissue were compiled and compared, taking into account the measured metabolites of potential diagnostic importance for a given type of cancer.
Perceived posttraumatic growth in cardiac patients: A systematic scoping review
Authors: Lee Sharon Y. , Park Crystal L. , Laflash Samantha
Published: February 2022

Despite the life‐threatening nature of many cardiac conditions, patients often report perceived posttraumatic growth (PPTG) in their recovery. To date, this research remains scattered across the literature, and no systematic review across cardiac patient populations is available. To understand the state of the literature on PPTG in cardiac patients, we conducted a systematic scoping review, aiming to (a) describe patient populations included, (b) characterize associations between PPTG and mental and physical health indices, (c) identify potential psychosocial resources that moderate or mediate the effects of a cardiac condition on PPTG, and (d) describe and critique study methodologies. A systematic search was conducted on June 21, 2021, using the PubMed and PsycInfo databases. Two authors independently screened the results for eligibility and resolved discrepancies before extracting study data. We identified 21 studies that met the search and eligibility criteria (i.e., original, peer‐reviewed, English language). Most studies focused on a single cardiac condition (61.9%), with myocardial infarction the most common. PPTG was studied in relation to myriad mental health and physical health indices. The findings suggested that appraisal and coping may mediate and psychosocial resources (e.g., social support) may moderate the effects of a cardiac condition on PPTG. The generalizability of results is limited, as most studies employed a cross‐sectional design with mostly male and majority White samples. Future research would benefit from studying PPTG in more diverse cardiac populations, assessing appraisals of the cardiac condition as traumatic, measuring posttraumatic depreciation in tandem with PPTG, and conducting prospective studies.
Risk Factors for Operating Room No‐Show in an Academic Otolaryngology Practice
Authors: Trott Skylar , Young Rory , Hayden Christopher , Yessin Olivia , Bush Matthew , Gupta Nikita
Published: February 2022

Objectives/Hypothesis

A no‐show to the operating room date negatively impacts a hospital and can lead to increased costs for an institution in terms of time, materials, and manpower. Our objectives are to identify the factors associated with operating room no‐shows in order to increase clinical efficiency, reduce hospital costs, and increase patient access to care.

Study Design

Single institution retrospective chart review.

Methods

A retrospective review was performed of all surgeries within the Otolaryngology department performed at a single tertiary academic center between 2006 and 2019. Demographic and surgical data were collected from the charts. Descriptive, univariate, and multivariate statistics were performed on the data.

Results

There were a total of 1,752 no‐shows and 46,440 patients who did show with an overall no‐show rate of 3.63%. A multivariate logistic regression analysis was performed to compare patients who did not show for surgery to those who did. Analysis found multiple risk factors for not showing to surgery that were statistically significant (P < .05) and included decreasing age, planned outpatient case, head and neck oncology subspecialty, increasing distance from the facility, higher number of clinic no‐shows, and not having private insurance. African‐American race was more likely to show for surgery as scheduled.

Conclusions

Numerous factors may play a role on whether or not a patient attends a scheduled surgical date. Some of these factors may be preventable or modifiable to mitigate increased hospital costs associated with no‐show to surgery and increase access to care.

Level of Evidence

3 Laryngoscope, 132:1738–1742, 2022
Effects of stand age and soil organic matter quality on soil bacterial and fungal community composition in Larix gmelinii plantations, Northeast China
Authors: Li Jianwei , Sun Xiaoqian , Li Ming , Zou Jiying , Bian Hongfeng
Published: February 2022

It is of great interest to elucidate the biogeographic patterns of soil microorganisms and their driving forces, which are fundamental to predicting alterations in microbial‐mediated functions arising from environmental changes. Although the vertical movement of dissolved organic matter (DOM) drives the cycle of nutrients such as soil carbon, in the restored ecosystem, the relationship between DOM and soil microbial nutrient utilization remains to be determined. Here, we investigated the changes of soil microbial community at 0–40 cm depth profile in three stages (10, 30, 50 years) of succession in Larix olgensis plantations and the fluorescence spectrum composition of DOM. With the increase of soil depth, the signal source of microorganisms increases. In a coniferous forest soil environment, the possible main source of DOM in deep soil is the production of microbial metabolism. Difficulty in the decomposition of organic matter determines the distribution and composition of microorganisms. Increasing forest age makes bacteria and fungi more specific and bacterial‐fungal associations greater. Overall, our work contributes to the understanding of factors underlying microbial community distribution in plantation forests and the importance of DOM quality in the building microbial community.
Giant Enhancement of Nonlinear Harmonic Generation in a Silicon Topological Photonic Crystal Nanocavity Chain
Authors: Yuan Qingchen , Gu Linpeng , Fang Liang , Gan Xuetao , Chen Zhigang , Zhao Jianlin
Published: February 2022

Strongly enhanced third‐harmonic generation (THG) by the topological localization of an edge mode in a Su‐Schrieffer‐Heeger (SSH) chain of silicon photonic crystal nanocavities is demonstrated. The edge mode of the nanocavity chain not only naturally inherits resonant properties of the single nanocavity, but also exhibits the topological feature with mode robustness extending well beyond individual nanocavity. By engineering the SSH nanocavities with alternating strong and weak coupling strengths on a silicon slab, the edge mode formation that entails a strong THG signal similar to that obtained from a single nanocavity is observed, which both show three orders of magnitude enhancement compared with that in a trivial SSH structure. The results indicate that the photonic crystal nanocavity chain can provide a promising on‐chip platform for topology‐driven nonlinear photonics.
Excitation‐Dependent Emission in All‐Inorganic Lead‐Free Cs2ScCl5·H2O Perovskite Crystals
Authors: Zhang Ruiling , Xu Xin , Mao Xin , Wang Zhongyi , Wang Pengyuan , Yang Yang , Chen Junsheng , Lu Ruifeng , Deng Weiqiao , Han Keli
Published: February 2022

Low‐dimensional lead‐free metal halides have recently attracted a great deal of attention for their unique photoluminescence properties. In this work, a new all‐inorganic zero‐dimensional (0D) rare‐earth perovskite, namely Cs2ScCl5·H2O is reported. The 0D crystal exhibits a rare phenomenon of excitation‐wavelength dependent emission from blue‐green to white to yellow at room temperature. Spectroscopic characterizations indicate the tunable emission is originated from two distinct self‐trapped exciton states. In addition, the yellow emission quantum yield can be enhanced from 1.2% to ≈100% by doping Sb3+ ions into the crystal. The work not only presents a new all‐inorganic semiconductor with tunable emission colors, but also provides a design strategy for developing nontoxic and high‐performance light‐emitting materials.
Star Polyelectrolytes with Mixed Arms of PDMAEMA and POEGMA: Self‐Assembly and Coassembly with Insulin
Authors: Vlassi Eleni , Papagiannopoulos Aristeidis , Pispas Stergios
Published: February 2022

Star copolymers with mixed polyelectrolyte/hydrophilic arms of poly(2‐(dimethylamino) ethyl methacrylate) (PDMAEMA) and poly(oligo (ethylene glycol) methyl ether methacrylate) (POEGMA) have been synthesized by reversible addition‐fragmentation chain transfer (RAFT) polymerization and the arm‐first method. The star polyelectrolytes self‐assemble in aqueous media in nanostructures of hydrodynamic radius in the order of 50 nm. The quaternized star‐QPDMAEMAx‐POEGMAy aggregates appear to have a higher surface charge and a looser morphology in comparison to the annealed (weakly charged) star‐PDMAEMAx‐POEGMAy aggregates. The cationic mikto‐arm stars coassemble into complexes with insulin (INS) at neutral pH. In the case of the annealed stars INS appears to bind homogeneously to the fractal‐like aggregates. However, in the quenched (strongly charged) stars the protein rather attaches to the periphery of the compact aggregates. Interestingly, the size and mass of the star/INS complexes pass through a maximum as a function of the salt content for high INS contents. This is attributed to the anisotropic charge distribution of INS at pH 7, an effect that is reported only for linear and not for star polyelectrolytes. This work motivates the use of the star‐PDMAEMAx‐POEGMAy polyelectrolytes for the immobilization and delivery of protein drugs.
Diagnostic and Prognostic Value of External Anal SphincterEMGPatterns in Multiple System Atrophy
Authors: Todisco Massimiliano , Cosentino Giuseppe , Scardina Serena , Fresia Mauro , Prunetti Paolo , Pisani Antonio , Alfonsi Enrico
Published: February 2022

Background

It is debated whether external anal sphincter (EAS) electromyography can distinguish between multiple system atrophy (MSA) and Parkinson's disease (PD), whereas its usefulness for MSA prognosis is unknown.

Objectives

We explored the diagnostic and prognostic value and clinical correlations of EAS electromyography patterns in MSA.

Methods

We collected clinical data and EAS electromyography findings in 72 patients with MSA and 21 with PD.

Results

We identified four EAS patterns. The normal pattern was frequently observed in PD and associated with prolonged survival when identified in MSA. Abnormal patterns were predominant in MSA. The most severe pattern was associated with the highest likelihood of MSA diagnosis and with the worst prognosis in the MSA cohort. MSA patients with EAS abnormalities often showed urogenital symptoms and fecal incontinence.

Conclusions

The increasing severity of EAS electromyography patterns paralleled diagnostic accuracy and survival in MSA, and correlated with prevalence of bladder and bowel symptoms. © 2022 The Authors.Movement Disorderspublished by Wiley Periodicals LLC on behalf of International Parkinson and Movement Disorder Society
Study finds disrupted care among people with SMI amid COVID
Authors: Canady Valerie A.
Published: February 2022

Individuals with severe mental illness (SMI) experienced substantial disruptions in care during the pandemic, and these disruptions were even greater among disadvantaged populations, according to new research examining outpatient care among Medicare beneficiaries.
One in three Americans worries about social media MH impact
Authors: Canady Valerie A.
Published: February 2022

One‐third of Americans say social media does more harm than good to their mental health, according to a new poll released by the American Psychiatric Association (APA). Nearly half said that social media has hurt society at large, and 42% said it has hurt political discourse.
Prediction of the Chemical Context for Buchwald‐Hartwig Coupling Reactions
Authors: Genheden Samuel , Mårdh Agnes , Lahti Gustav , Engkvist Ola , Olsson Simon , Kogej Thierry
Published: February 2022

We present machine learning models for predicting the chemical context for Buchwald‐Hartwig coupling reactions, i. e., what chemicals to add to the reactants to give a productive reaction. Using reaction data from in‐house electronic lab notebooks, we train two models: one based on single‐label data and one based on multi‐label data. Both models show excellent top‐3 accuracy of approximately 90 %, which suggests strong predictivity. Furthermore, there seems to be an advantage of including multi‐label data because the multi‐label model shows higher accuracy and better sensitivity for the individual contexts than the single‐label model. Although the models are performant, we also show that such models need to be re‐trained periodically as there is a strong temporal characteristic to the usage of different contexts. Therefore, a model trained on historical data will decrease in usefulness with time as newer and better contexts emerge and replace older ones. We hypothesize that such significant transitions in the context‐usage will likely affect any model predicting chemical contexts trained on historical data. Consequently, training context prediction models warrants careful planning of what data is used for training and how often the model needs to be re‐trained.
Addressing concomitant gradient phase errors in time‐interleaved chemical shift‐encoded MRI fat fraction and R2* mapping with a pass‐specific phase fitting method
Authors: Roberts Nathan T. , Hernando Diego , Panagiotopoulos Nikolaos , Reeder Scott B.
Published: February 2022

Purpose

Concomitant gradients induce phase errors that increase quadratically with distance from isocenter. This work proposes a complex‐based fitting method that addresses concomitant gradient phase errors in chemical shift encoded (CSE) MRI estimation of proton density fat fraction (PDFF) and R2* through joint estimation of pass‐specific phase terms. This method is applicable to time‐interleaved multi‐echo gradient‐echo acquisitions (i.e., multi‐pass acquisitions) and does not require prior knowledge of gradient waveforms typically needed to address concomitant gradient phase errors.

Theory and methods

A CSE‐MRI spoiled gradient echo signal model, with pass‐specific phase terms, is introduced for non‐linear least squares estimation of PDFF and R2* in the presence of concomitant gradient phase errors. Cramér‐Rao lower bound analysis was used to determine noise performance tradeoffs of the proposed fitting method, which was then validated in both phantom and in vivo experiments.

Results

The proposed fitting method removed PDFF and R2* estimation errors up to 12% and 10 s–1, respectively, at ±12 cm off isocenter (S/I) in a water phantom. In healthy volunteers, PDFF and R2* bias was reduced by ~10% (12 cm off‐isocenter) and ~30 s–1 (16 cm off‐isocenter), respectively. An evaluation in 29 clinical liver datasets demonstrated reduced PDFF bias and variability (8.4% improvement in the coefficient of variation), even with the imaging volume centered at isocenter.

Conclusion

Concomitant gradient induced phase errors in multi‐pass CSE‐MRI acquisitions can result in PDFF and R2* estimation biases away from isocenter. The proposed fitting method enables accurate PDFF and R2* quantification in the presence of concomitant gradient phase errors without knowledge of imaging gradient waveforms.
Standardized universal pulse: A fast RF calibration approach to improve flip angle accuracy in parallel transmission
Authors: Le Ster Caroline , Mauconduit Franck , Massire Aurélien , Boulant Nicolas , Gras Vincent
Published: February 2022

Purpose

In parallel transmission (pTX), subject‐tailored RF pulses allow achieving excellent flip angle (FA) accuracy but often require computationally extensive online optimizations, precise characterization of the static field (), and the transmit RF field () distributions. This costs time and requires expertise from the MR user. Universal pulses (UPs) have been proposed to reduce this burden, yet, with a penalty in FA accuracy. This study introduces the concept of standardized universal pulses (SUPs), where pulses are designed offline and adjusted to the subject through a fast online calibration scan.

Methods

A SUP is designed offline using a so‐called standardized database, wherein each map has been normalized to a reference transmit RF field distribution. When scanning a new subject, a 3‐slice acquisition (scan time  s) is performed and used to adjust the SUP to the subject through a linear transform. SUP performance was assessed at 7T with simulations by computing the FA‐normalized root mean square error (FA‐NRMSE) and the FA pattern stability as measured by the average and coefficient of variation of the FA across 15 control subjects, along with in vivo experiments using an MP2RAGE sequence implementing the SUP variant for the FLASH readout.

Results

Adjusted SUP improved the FA‐NRMSE (8.8 for UP vs. 7.1 for adjusted SUP). Experimentally in vivo, this translated in an improved signal homogeneity and more accurate quantification using MP2RAGE.

Conclusion

The proposed SUP approach improves excitation accuracy (FA‐NRMSE) while preserving the same offline pulse design principle as offered by UPs.
Building‐to‐grid optimal control of integrated MicroCSP and building HVAC system for optimal demand response services
Authors: Toub Mohamed , Robinett Rush D. , Shahbakhti Mahdi
Published: February 2022

The world is shifting toward cleaner and more sustainable power generation to face the challenges of climate change. Renewable energy sources such as solar, wind, hydraulic are now the go‐to technologies for the new power generation system. However, these sources are highly intermittent and introduce uncertainty to the power grid which affects its frequency and voltage and could jeopardize its stable operations. The integration of micro‐scale concentrated solar power (MicroCSP) and thermal energy storage with the heating, ventilation, and air conditioning (HVAC) system gives the building greater leeway to control its loads which can allow it to support the power grid by providing demand response (DR) services. Indeed, the optimal control of the power flowing between the MicroCSP, the HVAC system, and the thermal zones can bring additional degrees of freedom to the building which can be relegated to the power grid based on the objective function and the incentives provided by the latter. This article presents an in‐depth investigation of the MicroCSP potential to provide ancillary services to the power grid. It focuses on evaluating the effect of incentives provided by the power grid on the building participation to the load following programs. It also demonstrates how the MicroCSP can help the building deal with constraints related to load peak shaving and ramp‐rate reduction set by the power grid as part of long‐term DR contracts. A sensitivity analysis is carried out to confront the results to prediction uncertainties of the energy prices and the weather conditions.
Effects of aramid nanofibers on the mechanical properties of epoxy resin and improved adhesion with aramid fiber
Authors: Du Xue , Kong Haijuan , Xu Qian , Li Biao , Yu Muhuo , Li Zhongwen
Published: February 2022

Inspired by the application of nano‐fillers in composite materials, well‐dispersed aramid nanofibers (ANFs) were prepared and added into the epoxy resin (EP) to improve the toughness and tenacity properties of the ANF/EP composites. The composites were characterized by mechanical property test, surface analysis, thermodynamic property analysis, and contact angle. Results showed that when the EP was added with 0.15 wt% ANF, the tensile strength, bending strength, and impact strength are increased by 28.2%, 81.9%, and 81.8% compared with pure EP, respectively. The thermal stability and infiltration of the composites are improved. The interlaminar shear strength and interfacial shear strength of the aramid fiber were increased by 53.1% and 92.7% compared with the not reinforced EP, demonstrating that the epoxy reinforced with ANF is also beneficial for improving the interfacial bonding strength of aramid fiber and EP. The mechanism of the epoxy reinforcement by ANF and the interface enhancements showed that the ANF could cause several crack bridges and strong hydrogen bond interaction interface.
Utility of fertility procedures and prenatal tests to estimate gestational age for live‐births and stillbirths in electronic health plan databases
Authors: Taylor Lockwood G. , Bird Steven T. , Stojanovic Danijela , Toh Sengwee , Maro Judith C. , Fazio‐Eynullayeva Elnara , Petrone Andrew B. , Rajbhandari Rajani , Andrade Susan E. , Haynes Kevin , McMahill‐Walraven Cheryl N. , Shinde Mayura , Lyons Jennifer G.
Published: February 2022

Purpose

Current algorithms to evaluate gestational age (GA) during pregnancy rely on hospital coding at delivery and are not applicable to non‐live births. We developed an algorithm using fertility procedures and fertility tests, without relying on delivery coding, to develop a novel GA algorithm in live‐births and stillbirths.

Methods

Three pregnancy cohorts were identified from 16 health‐plans in the Sentinel System: 1) hospital admissions for live‐birth, 2) hospital admissions for stillbirth, and 3) medical chart‐confirmed stillbirths. Fertility procedures and prenatal tests, recommended within specific GA windows were evaluated for inclusion in our GA algorithm. Our GA algorithm was developed against a validated delivery‐based GA algorithm in live‐births, implemented within a sample of chart‐confirmed stillbirths, and compared to national estimates of GA at stillbirth.

Results

Our algorithm, including fertility procedures and 11 prenatal tests, assigned a GA at delivery to 97.9% of live‐births and 92.6% of stillbirths. For live‐births (n = 4 701 207), it estimated GA within 2 weeks of a reference delivery‐based GA algorithm in 82.5% of pregnancies, with a mean difference of 3.7 days. In chart‐confirmed stillbirths (n = 49), it estimated GA within 2 weeks of the clinically recorded GA at delivery for 80% of pregnancies, with a mean difference of 11.1 days. Implementation of the algorithm in a cohort of stillbirths (n = 40 484) had an increased percentage of deliveries after 36 weeks compared to national estimates.

Conclusions

In a population of primarily commercially‐insured pregnant women, fertility procedures and prenatal tests can estimate GA with sufficient sensitivity and accuracy for utility in pregnancy studies.
Improving crystallization properties of PBSA by blending PBS as a polymeric nucleating agent to prepare high‐performance PPC/PBSA/AX8900 blown films
Authors: Jiang Guo , Wang Haiting , Yu Li , Li Huili
Published: February 2022

Instability phenomena in film blowing of poly(propylene carbonate) (PPC)/poly(butylene succinate‐co‐butylene adipate)(PBSA)/ethylene‐methyl acrylate‐glycidyl methacrylate random terpolymer(AX8900) blends with a high PBSA content was due to low crystallization temperature of PBSA. As a polymeric nucleating agent, poly(butylene succinate) (PBS) was added to achieve a higher crystallization temperature and degree of crystallinity in PBSA/PBS blends (mPBSA). The initial nonisothermal crystallization temperature increased from 34.2 °C (pure PBSA) to 57.1 °C (mPBSA), leading to a significant improvement for film blowing stability of PPC/mPBSA/AX8900 films. High mPBSA content films were successfully prepared. SEM microphotographs showed that films containing mPBSA have flatter surfaces. PPC/mPBSA/AX8900 films exhibited 105% greater elongation at break in the transverse direction as well as improved tensile strength and water vapor barrier properties, which has great potential application as green packaging.
Impact of concurrent gabapentin or pregabalin with high‐dose melphalan in patients with multiple myeloma undergoing autologous hematopoietic stem cell transplant
Authors: Sivakumar Akhilesh , Bryson Evan B. , Hall Kevin H. , Maples Kathryn T. , Goyal Subir , Joseph Nisha S. , Hofmeister Craig C. , Kaufman Jonathan L. , Lonial Sagar , Nooka Ajay K. , Harvey Robert Donald
Published: February 2022

Background

Melphalan is an alkylating agent used in both autologous (ASCT) and allogeneic stem cell transplantation. It is a substrate of L‐type amino acid transporter‐1 (LAT‐1) and LAT‐2, which are involved in its tissue penetration and elimination. Gabapentin and pregabalin, common concomitant medications in patients with multiple myeloma undergoing ASCT, are also substrates of LAT transporters, raising concern for potential competitive inhibition of melphalan transport. We evaluated whether concurrent use of gabapentin or pregabalin in patients receiving high‐dose melphalan (≥140 mg/m2) prior to ASCT impacted frequency and severity of melphalan‐related adverse events.

Objective

We aimed to determine if concurrent administration of gabapentin or pregabalin and melphalan increased melphalan toxicity.

Methods

This was a single‐center, retrospective evaluation including patients ≥18 years of age who received high‐dose melphalan as part of a conditioning regimen at the Winship Cancer Institute of Emory University between August 1, 2010 and April 1, 2020 and were followed through their transplant admission. After identification and inclusion of patients who received melphalan in combination with gabapentin or pregabalin, patient matching based on age (±5 years), sex, and melphalan dose (140 mg/m2 or 200 mg/m2) was utilized to generate a comparable cohort of patients who received melphalan alone. The primary outcome was hospital length of stay (LOS); secondary outcomes included supportive care requirements between days +4 and day +14 and time to neutrophil and platelet‐20 engraftment.

Results

Among 176 patients evaluated in each group, median hospital LOS was 16 days, median time to neutrophil engraftment was 14 days, and median time to platelet‐20 engraftment was 16 days in both groups. In addition, there were no significant differences in supportive care requirements between groups.

Conclusion

In this study, use of gabapentin or pregabalin in combination with melphalan did not impact safety of the conditioning regimen in patients undergoing ASCT.
Visible light‐driven acridone catalysis for atom transfer radical polymerization
Authors: Wei Donglei , Li Huili , Yang Chuanqing , Fu Jianmin , Chen Hou , Bai Liangjiu , Wang Wenxiang , Yang Huawei , Yang Lixia , Liang Ying
Published: February 2022

Acridone as a new kind of visible light photocatalyst has been developed to catalyze metal free atom transfer radical polymerization (ATRP). The photocatalyst possess low excited state potential as can undergo an oxidative quenching pathway to initiate ATRP of vinyl monomers. Kinetic study and light on/off reaction demonstrate the “living”/controlled nature of the polymerization by light. Block copolymers can be achieved by using PMMA as macroinitiator to reinitiate polymerization of other vinyl monomers, which shows highly preserved Br chain‐end functionality in the synthesized polymers. Moreover, the polymerization can be conducted under air atmosphere as most photocatalysts need anaerobic condition, which may give inspiration of further application of this kind of photocatalyst.
High‐efficient surface tailoring via reverse atom transfer radical polymerization and reversible addition‐fragmentation chain‐transfer polymerization in an aqueous system initiated by a monocenter redox pair
Authors: Yang Haicun , Cai Shuipi , Jiang Yu , Cao Zheng , Ma Wenzhong , Gong Fanghong , Tao Guoliang , Liu Chunlin
Published: February 2022

The commonly used multi‐center initiation methods always lead to the formation of quantities of homopolymer in the surface tailoring based on reverse atom transfer radical polymerization (ATRP) and reversible addition‐fragmentation chain‐transfer (RAFT) polymerization. In this study, a monocenter redox pair constructed of silica bearing tert‐butyl hydroperoxide groups and ascorbic acid (SiO2‐TBHP/AsAc) was applied to substitute the commonly used initiation method of R‐supported RAFT grafting polymerization. All the propagating radicals were restricted on the surface of solid particles during the whole procedure theoretically, resulting in a higher grafting efficiency of 95.1% combined with the “controllable” feature at 10 h. This redox pair was also used to initiate the reverse ATRP in miniemulsion successfully with a grafting efficiency of 86.3% at 10 h. The grafting efficiency obtained under this monocenter initiation method was significantly higher than that of the frequently reported surface modification by reverse ATRP and RAFT polymerization. In addition, the high‐efficient surface tailoring was traced and confirmed by nuclear magnetic resonance, Fourier transform infrared, X‐ray photoelectron spectroscopy, thermogravimetric analysis, transmission electron microscopy, and other analysis tests. The advantage of this monocenter redox pair will open a new avenue for the potential “high‐efficient” surface tailoring of various materials.
DLPacker: Deep learning for prediction of amino acid side chain conformations in proteins
Authors: Misiura Mikita , Shroff Raghav , Thyer Ross , Kolomeisky Anatoly B.
Published: February 2022

Prediction of side chain conformations of amino acids in proteins (also termed “packing”) is an important and challenging part of protein structure prediction with many interesting applications in protein design. A variety of methods for packing have been developed but more accurate ones are still needed. Machine learning (ML) methods have recently become a powerful tool for solving various problems in diverse areas of science, including structural biology. In this study, we evaluate the potential of deep neural networks (DNNs) for prediction of amino acid side chain conformations. We formulate the problem as image‐to‐image transformation and train a U‐net style DNN to solve the problem. We show that our method outperforms other physics‐based methods by a significant margin: reconstruction RMSDs for most amino acids are about 20% smaller compared to SCWRL4 and Rosetta Packer with RMSDs for bulky hydrophobic amino acids Phe, Tyr, and Trp being up to 50% smaller.
Insights into protein–DNA interactions from hydrogen bond energy‐based comparative protein–ligand analyses
Authors: Malik Fareeha K. , Guo Jun‐tao
Published: February 2022

Hydrogen bonds play important roles in protein folding and protein–ligand interactions, particularly in specific protein–DNA recognition. However, the distributions of hydrogen bonds, especially hydrogen bond energy (HBE) in different types of protein–ligand complexes, is unknown. Here we performed a comparative analysis of hydrogen bonds among three non‐redundant datasets of protein–protein, protein–peptide, and protein–DNA complexes. Besides comparing the number of hydrogen bonds in terms of types and locations, we investigated the distributions of HBE. Our results indicate that while there is no significant difference of hydrogen bonds within protein chains among the three types of complexes, interfacial hydrogen bonds are significantly more prevalent in protein–DNA complexes. More importantly, the interfacial hydrogen bonds in protein–DNA complexes displayed a unique energy distribution of strong and weak hydrogen bonds whereas majority of the interfacial hydrogen bonds in protein–protein and protein–peptide complexes are of predominantly high strength with low energy. Moreover, there is a significant difference in the energy distributions of minor groove hydrogen bonds between protein–DNA complexes with different binding specificity. Highly specific protein–DNA complexes contain more strong hydrogen bonds in the minor groove than multi‐specific complexes, suggesting important role of minor groove in specific protein–DNA recognition. These results can help better understand protein–DNA interactions and have important implications in improving quality assessments of protein–DNA complex models.
Proteome analysis of the circadian clock protein PERIOD2
Authors: Gul Huseyin , Selvi Saba , Yilmaz Fatma , Ozcelik Gozde , Olfaz‐Aslan Senanur , Yazan Seyma , Tiryaki Busra , Gul Seref , Yurtseven Ali , Kavakli Ibrahim Halil , Ozlu Nurhan , Ozturk Nuri
Published: February 2022

Circadian rhythms are a series of endogenous autonomous 24‐h oscillations generated by the circadian clock. At the molecular level, the circadian clock is based on a transcription–translation feedback loop, in which BMAL1 and CLOCK transcription factors of the positive arm activate the expression of CRYPTOCHROME (CRY) and PERIOD (PER) genes of the negative arm as well as the circadian clock‐regulated genes. There are three PER proteins, of which PER2 shows the strongest oscillation at both stability and cellular localization level. Protein–protein interactions (PPIs) or interactome of the circadian clock proteins have been investigated using classical methods such as two‐dimensional gel electrophoresis, immunoprecipitation‐coupled mass spectrometry, and yeast‐two hybrid assay where the dynamic and weak interactions are difficult to catch. To identify the interactome of PER2 we have adopted proximity‐dependent labeling with biotin and mass spectrometry‐based identification of labeled proteins (BioID). In addition to known interactions with such as CRY1 and CRY2, we have identified several new PPIs for PER2 and confirmed some of them using co‐immunoprecipitation technique. This study characterizes the PER2 protein interactions in depth, and it also implies that using a fast BioID method with miniTurbo or TurboID coupled to other major circadian clock proteins might uncover other interactors in the clock that have yet to be discovered.
Structural evolution of the ancient enzyme, dissimilatory sulfite reductase
Authors: Colman Daniel R. , Labesse Gilles , Swapna Gurla V. T. , Stefanakis Johanna , Montelione Gaetano T. , Boyd Eric S. , Royer Catherine A.
Published: February 2022

Dissimilatory sulfite reductase is an ancient enzyme that has linked the global sulfur and carbon biogeochemical cycles since at least 3.47 Gya. While much has been learned about the phylogenetic distribution and diversity of DsrAB across environmental gradients, far less is known about the structural changes that occurred to maintain DsrAB function as the enzyme accompanied diversification of sulfate/sulfite reducing organisms (SRO) into new environments. Analyses of available crystal structures of DsrAB from Archaeoglobus fulgidus and Desulfovibrio vulgaris, representing early and late evolving lineages, respectively, show that certain features of DsrAB are structurally conserved, including active siro‐heme binding motifs. Whether such structural features are conserved among DsrAB recovered from varied environments, including hot spring environments that host representatives of the earliest evolving SRO lineage (e.g., MV2‐Eury), is not known. To begin to overcome these gaps in our understanding of the evolution of DsrAB, structural models from MV2.Eury were generated and evolutionary sequence co‐variance analyses were conducted on a curated DsrAB database. Phylogenetically diverse DsrAB harbor many conserved functional residues including those that ligate active siro‐heme(s). However, evolutionary co‐variance analysis of monomeric DsrAB subunits revealed several False Positive Evolutionary Couplings (FPEC) that correspond to residues that have co‐evolved despite being too spatially distant in the monomeric structure to allow for direct contact. One set of FPECs corresponds to residues that form a structural path between the two active siro‐heme moieties across the interface between heterodimers, suggesting the potential for allostery or electron transfer within the enzyme complex. Other FPECs correspond to structural loops and gaps that may have been selected to stabilize enzyme function in different environments. These structural bioinformatics results suggest that DsrAB has maintained allosteric communication pathways between subunits as SRO diversified into new environments. The observations outlined here provide a framework for future biochemical and structural analyses of DsrAB to examine potential allosteric control of this enzyme.
Design, synthesis and biological activity of diamide compounds based on 3‐substituent of the pyrazole ring†
Authors: Zhang Ze , Sun Pengwei , Zhao Jiahui , Zhang Hongyuan , Wang Xinyao , Li Linshan , Xiong Lixia , Yang Na , Li Yuxin , Yuchi Zhiguang , Li Zhengming
Published: February 2022

BACKGROUND

Diamide insecticides have attracted significant attention due to their high efficacy and low toxicity to non‐target organisms since they were introduced to the market. In order to tackle the problems of insecticide resistance and ecological safety, 16 novel nitrobenzene substituted anthranilic diamides with ester, hydroxyl or sulfonyl at the 3‐position of the pyrazole ring were designed and synthesized.

RESULTS

All of these compounds possessed good activity against the ryanodine receptor (RyR) from Spodoptera frugiperda and relatively lower activity against mammalian RyR1, showing a better insect‐selectivity compared to chlorantraniliprole in a cell‐based assay. The molecular docking analysis predicted the binding conformations of these compounds, which showed a good correlation between the insecticidal activity and the binding scores. In vitro studies using a calcium imaging method demonstrated that the novel compounds could not only activate the RyR but may also target the dihydropyridine receptor on the plasma membrane of insect neurons, implicating a similar but not same mode of action.

CONCLUSION

Substituted anthranilic diamides with an ester at the 3‐position of the pyrazole ring exhibited a promising insecticidal activity and better insect‐selectivity, which provided insight into the rational design of a new generation of effective diamide insecticides.
Modeling and Synaptic Behaviors of a WOx‐Based Memristor with Oxygen Vacancy Conductive Mechanism
Authors: Sun Quanhai , Dai Yuehua
Published: February 2022

A more accurate synaptic modeling based on oxygen vacancy conductive mechanism is presented in this paper. Two internal state variables, that is, the length and area of conductive region, are used to describe the vertical and lateral growth/dissolution dynamics of the region, based on the physical mechanisms of ion drift and two different diffusion effects. Since the effect of length on the electric field is not negligible, it is introduced into the modeling. In addition, the Fick and Soret diffusions are considered, because they cause the model to produce a “forgetting” property and a “memory” retention. By the comparisons, this modeling captures the actual device better than others. In addition, the previous models can be derived from this one. Some rough analysis suggests that the modeling possibly captures different memristors by adjusting the parameters, and the effects of oxygen concentration and temperature on synapse can also be considered. Therefore, this modeling is more comprehensive and generalized. Several important synaptic functions are simulated, including excitatory postsynaptic current, paired‐pulse facilitation, spike‐rate‐dependent plasticity, and spike‐timing‐dependent plasticity, which may provide a theoretical basis for some potential applications such as artificial neural networks and artificial intelligence.
Electric‐Circuit Simulation of Quantum Fast Hitting with Exponential Speedup
Authors: Zhang Hanxu , Chen Tian , Pan Naiqiao , Zhang Xiangdong
Published: February 2022

The ultimate goal of developing quantum algorithms and constructing quantum computers is to achieve faster information processing than using current classical computers. Quantum walks are powerful kernels in quantum computing protocols and possess strong capabilities in speeding up various simulation and optimization tasks. One striking example is provided by quantum walkers evolving on unbalanced trees, which demonstrate faster hitting performances than classical random walk. However, direct experimental construction of unbalanced trees to prove quantum advantage with exponential speedup remains a great challenge due to the highly complex arrangements of the structure. This study attempts to simulate quantum algorithm by classical circuit. Inspired by the quantum algorithm, the classical circuit networks are designed and fabricated with unbalanced tree structures. It is then demonstrated, both theoretically and experimentally, that the quantum algorithm for the fast hitting problem can be simulated in the structure. It is shown that the hitting efficiency of electric signals in the circuit networks with unbalanced tree structures is exponentially faster than the corresponding cases of classical random walks. Because classical circuit networks possess good scalability and stability, the results open up a scalable new path toward quantum speedup in complex problems.
EBV associated T‐ and NK‐cell lymphoproliferative diseases: A comprehensive overview of clinical manifestations and novel therapeutic insights
Authors: Shafiee Arman , Shamsi Sahel , Kohandel Gargari Omid , Beiky Maryam , Allahkarami Mohammad Mahdi , Miyanaji Ali Birooni , Aghajanian Sepehr , Mozhgani Sayed‐Hamidreza
Published: February 2022

EBV is a ubiquitous virus that infects nearly all people around the world. Most infected people are asymptomatic and do not show serious sequelae, while others may develop Epstein‐Barr virus (EBV)‐positive T and NK‐cell lymphoproliferations characterised by EBV‐infected T or NK cells. These disorders are more common in Asian and Latin American people, suggesting genetic predisposition as a contributing factor. The revised WHO classification classifies the lymphoproliferative diseases as: extranodal NK/T‐cell lymphoma nasal type (ENKTL), aggressive NK‐cell leukemia (ANKL), primary EBV‐positive nodal T or NK cell lymphoma (NNKTL), systemic EBV‐positive T‐cell lymphoproliferative disease of childhood (STCLC), systemic chronic active EBV infection (sys CAEBV), hydroa‐vacciniforme (HV) and severe mosquito bite allergy (SMBA). Recent advances in the molecular pathogenesis of these diseases have led to the development of new therapeutic strategies. Due to the infrequency of the diseases and broad clinicopathological overlap, the diagnosis and classification are challenging for both clinicians and pathologists. In this article, we aim to review the recent pathological findings which can be helpful for designing new drugs, clinical presentations and differential diagnoses, and suggested therapeutic interventions to provide a better understanding of these rare disorders.
Building sustainable communities for sustainable development: An evidence‐based behavior change intervention to reduce plastic waste and destructive fishing in Southeast Asia
Authors: Simmons Erik Christopher , Sanders Matthew
Published: February 2022

Environmental crises often stem back to how humans make decisions and behave. Thus, the extent to which we can successfully address these challenges will depend on the extent to which we can design and deliver effective behavioral change interventions. This project examines how complex behavioral change interventions can be applied to modify human behavior of villagers living in coastal communities. Our work aimed to increase adoption of sustainable behaviors, protect marine biodiversity, improve community wellbeing, increase individual psychosocial skills and executive functions, and increase communal resiliency and adaptability. We conducted pilot and feasibility efficacy trials in two low‐resource coastal communities in Indonesia and Philippines. We used a single site case study and a quasi‐experimental design with control‐treatment matching to evaluate the intervention. Results include increased sustainable behaviors (e.g., recycling), increased prosocial behaviors (e.g., positive communication), and increased perceptions of empowerment for groups exposed to the intervention.
Towards a deeper understanding of the third millennium BC Iranian metallurgy: Use of synchrotron light for characterizing arsenic‐bearing minerals in metal objects from Espidej
Authors: Emami Mohammadamin , Dardeniz Gonca , Vallcorba Oriol , Pourzargan Vahid , Tayyari Javad
Published: February 2022

New excavations at Espidej at the Kerman Province of the Halil Basin corridor in Iran offer a unique opportunity to reconsider the third millennium BC (i.e. Bronze Age) metallurgical practices related particularly to arsenical copper (Cu‐As) alloying and to explore arsenic‐bearing raw materials. This paper presents results of optical microscopy and environmental scanning electron microscopy (ESEM) on a selected group of copper‐based artefacts from Espidej. Additionally, we have benefited from synchrotron light for further investigations on a dagger sample. The scientific examinations on metal corpora adds new information regarding the microchemistry and production techniques of metals of the south‐eastern cultural zone of Iran. Synchrotron micro X‐ray diffraction (SR‐μXRD) data of the sample demonstrates traces of arsenic‐bearing minerals in the corrosion products indicative of types of ores used in alloying processes. Preliminary research on copper ores indicates possible extraction of local ore deposits that were outcropped along the south‐east Makran orogeny zone of Iran. This area is part of hydrothermal mineralization zone consisting of arsenopyrite (FeAsS), sinnerite (Cu6As4S9), bornite (Cu5FeS4) and algodonite (Cu6As). Noticeable arsenic‐bearing phases within the metallic core of the sample were frequently characterized as sinnerite and algodonite.
Manipulation of Mott−Schottky Ni/CeO2 Heterojunctions into N‐Doped Carbon Nanofibers for High‐Efficiency Electrochemical Water Splitting
Authors: Li Tongfei , Yin Jingwen , Sun Dongmei , Zhang Mingyi , Pang Huan , Xu Lin , Zhang Yiwei , Yang Jun , Tang Yawen , Xue Junmin
Published: February 2022

Designing affordable and efficient bifunctional electrocatalysts for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) has remained a long‐lasting target for the progressing hydrogen economy. Utilization of metal/semiconductor interface effect has been lately established as a viable implementation to realize the favorable electrocatalytic performance due to the built‐in electric field. Herein, a typical Mott–Schottky electrocatalyst by immobilizing Ni/CeO2 hetero‐nanoparticles onto N‐doped carbon nanofibers (abbreviated as Ni/CeO2@N‐CNFs hereafter) has been developed via a feasible electrospinning‐carbonization tactic. Experimental findings and theoretic calculations substantiate that the elaborated constructed Ni/CeO2 heterojunction effectively triggers the self‐driven charge transfer on heterointerfaces, leading to the promoted charge transfer rate, the optimized chemisorption energies for reaction intermediates and ultimately the expedited reaction kinetics. Therefore, the well‐designed Ni/CeO2@N‐CNFs deliver superior HER and OER catalytic activities with overpotentials of 100 and 230 mV at 10 mA cm‐2, respectively, in alkaline solution. Furthermore, the Ni/CeO2@N‐CNFs‐equipped electrolyzer also exhibits a low cell voltage of 1.56 V to attain 10 mA cm‐2 and impressive long‐term durability over 55 h. The innovative manipulation of electronic modulation via Mott–Schottky establishment may inspire the future development of economical electrocatalysts for diverse sustainable energy systems.