bluuebunny/crossref_metadata_2025_split huggingface dataset:
Simulating Met-Enkephalin With Population Annealing Molecular Dynamics
Authors: Christiansen Henrik , Weigel Martin , Janke Wolfhard 
Published: April 2022

Abstract
Met-enkephalin, one of the smallest opiate peptides and an important neuro-transmitter, is a widely used benchmarking problem in the field of molecular simulation. Through its range of possible low-temperature conformations separated by free-energy barriers it was previously found to be hard to thermalize using straight canonical molecular dynamics simulations. Here, we demonstrate how one can use the recently proposed population annealing molecular dynamics scheme to overcome these difficulties. We show how the use of multi-histogram reweighting allows one to accurately estimate the density of states of the system and hence derive estimates such as the potential energy as quasi continuous functions of temperature. We further investigate the free-energy surface as a function of end-to-end distance and radius-of-gyration and observe two distinct basins of attraction.
Crossover from intrinsic to extrinsic magneto transport in La1-xPbxMnO3 perovskite systems
Authors: Sravan Kumar M , Bala Bhaskar P , Narsinga Rao G , Suresh Babu D. 
Published: April 2022

Abstract
The intrinsic to extrinsic magneto transport of Pb doping and intermediate grinding on transport as well as magnetic properties in La1-xPbxMnO3 (x = 0, 0.15, 0.25 and 0.4) has been investigated. Double exchange related electron transport is supposed to prevail in case of highly doped samples whereas spin dependent interfacial tunneling of conduction electrons along with double exchange related electron transport dominate conduction process in case of less Pb substituted samples. It has been shown that with repeated grinding and increase in doping percentage (within the doping limit), it is possible to have relatively narrow grain size distribution, which is a major cause of gradual disappearance of the intergrain interfacial tunneling (extrinsic) resistance leaving only intragrain (intrinsic) transport properties in the high temperature region. At low temperature the existence of spin-glass insulator behaviour were observed, which get stronger with decrease in Pb content. Thus with decrease in Pb doping, it has been possible to generate relatively wide distribution of grain size with probable increase in misorientation angle in the grain boundary region. This reveal a crossover from major intrinsic to combination of extrinsic, intrinsic magnetotransport and spin-glass behaviour.
Amplified spontaneous emission from ZnO nanostructures as scatterers in rhodamine 6G
Authors: Devika K R , Joby Merin , Francis Frincy , Jinsi C P , Issac Riju C , Joseph Santhi Ani 
Published: April 2022

Abstract
Under high power, Nd: YAG 532nm, ns pulsed laser spectral narrowing of an amplified spontaneous emission (ASE) from ZnO nanostructures in rhodamine 6G has been studied. The dependence of emission intensity on excitation power, particle density of ZnO nanostructures, and silica as scatterers show a distinct threshold. The Full width half maximum (FWHM) substantially reduces from 46 nm to 3.16 nm at high excitation power and ZnO-silica scatterer inclusion.
Facile one pot hydrothermal synthesis of reduced graphene oxide-tin disulfide (rGO-SnS2) nanohybrid material and their optical and structural investigation
Authors: Das N S , Chowdhury A , Roy A 
Published: April 2022

Abstract
Here, we follow a simple, cost effective, and environmentally friendly one step hydrothermal method for the synthesis of nanohybrid material reduced graphene oxide-tin disulfide (rGO-SnS2). Herein, the spectroscopic and structural investigation of SnS2 anchored reduced graphene oxide (rGO) such as UV-vis DRS spectroscopy, photoluminescence (PL) spectroscopy, fourier transform infrared spectroscopy (FTIR), and X-ray diffraction (XRD) are studied. A broad peak observes at 365 nm in UV-vis DRS spectra. Optical band gap energy is calculated using Tauc’s plot and the estimated values are 1.96 and 3.91 eV, respectively. Functional groups such as Sn-S, Sn-O, C = C,-OH, C-H, C-O are identified using FTIR which attributes to the successful preparation of nanohybrid material. Structural analysis is done using XRD. XRD result confirms the hexagonal phase of the nanohybrid material and the peak at 2θ = 15.19° confirms the characteristics of SnS2 and a small peak at 2θ = 26.03° indicates the existence of carbon. Interplanar spacing is calculated from Bragg’s law. The value is estimated to be 5.82 Å. Average crystallite size of the material is estimated using Scherrer’s formula and the value is found to be 28.16 nm. Strain of the material is calculated from Williamson-Hall plot and the value is estimated to be 0.00086.
Compositions design of Co-Fe-based bulk metallic alloys
Authors: Yu Dechuan , Zhang Wenkai , Zhang Wanshun , Zheng Chongwei 
Published: April 2022

Abstract
Glass forming ability (GFA) is one of the key factors hindering the application of bulk metallic glasses (BMGs). In this paper, a cluster-related method was used to design good glass-formers in the complex Co-Fe-based system. A novel Co-centered Co-Mo binary topologically packed cluster Co-Co8Mo4 with 12-coordination number was found and used. The basic ternary composition in Co-Mo-B system is calculated based on an intersection of cluster lines B-B2Co8 and Co-Co8Mo4. Based on this, a series of novel Co-Fe-based glass-formers with high GFA, were quickly designed using the method of similar element replacement and microalloying. The best glass-former is (Co27.5Fe27.5Mo12.2Cr12.2B16P4.6)98Y2. The source of high GFA of designed glass-formers was also discussed. The results of this paper would offer researchers a novel insight in understanding the source of high GFA of Co/Fe-based system, and lay a solid foundation for exploring Co/Fe-Mo-based glass-formers via newly found Co-Mo binary cluster.
Parameter optimization in hot precision forging process of synchronizer ring based on grey relational analysis and response surface method
Authors: Jia Yanyan , Peng Hemeng , Cao Huajun , Li Li , Yang Jiping 
Published: April 2022

Abstract
In this work, the hot precision forging process was proposed to manufacture the synchronizer ring made of HMn64–8–5–1.5 alloy, and the forming process parameters were optimized. The true stress-strain data of HMn64–8–5–1.5 alloy were obtained through the isothermal compression test. Then, the finite element model of the hot precision forging process of the synchronizer ring was built, and two schemes of the forming process were analyzed and compared. To solve the problems during the hot precision forging process of synchronizer ring, i.e. forging defects, low material utilization and large forming load, a multi-objective optimization method based on grey relational analysis (GRA) and response surface method (RSM) were introduced to optimize the process parameters. As a result, a set of optimal process parameters was determined through the model calculating. Numerical simulation and experiment were carried out to verify the optimal scheme, which was set up based on the obtained optimal process parameters. The results of experimental and numerical simulation have good consistency. The results show that the optimal scheme can ensure product quality, enhance material utilization and reduce forming load.
Ancestry adjustment improves genome-wide estimates of regional intolerance
Authors: Hayeck Tristan J , Stong Nicholas , Baugh Evan , Dhindsa Ryan , Turner Tychele N , Malakar Ayan , Mosbruger Timothy L , Shaw Grace Tzun-Wen , Duan Yuncheng , Ionita-Laza Iuliana , Goldstein David , Allen Andrew S 
Published: April 2022

Abstract
Genomic regions subject to purifying selection are more likely to carry disease-causing mutations than regions not under selection. Cross species conservation is often used to identify such regions but with limited resolution to detect selection on short evolutionary timescales such as that occurring in only one species. In contrast, genetic intolerance looks for depletion of variation relative to expectation within a species, allowing species-specific features to be identified. When estimating the intolerance of noncoding sequence, methods strongly leverage variant frequency distributions. As the expected distributions depend on ancestry, if not properly controlled for, ancestral population source may obfuscate signals of selection. We demonstrate that properly incorporating ancestry in intolerance estimation greatly improved variant classification. We provide a genome-wide intolerance map that is conditional on ancestry and likely to be particularly valuable for variant prioritization.
Reconstructing the Origins of the Somatostatin and Allatostatin-C Signaling Systems Using the Accelerated Evolution of Biodiverse Cone Snail Toxins
Authors: Koch Thomas Lund , Ramiro Iris Bea L. , Flórez Salcedo Paula , Engholm Ebbe , Jensen Knud Jørgen , Chase Kevin , Olivera Baldomero M. , Bjørn-Yoshimoto Walden Emil , Safavi-Hemami Helena 
Published: April 2022

Abstract
Somatostatin and its related peptides (SSRPs) form an important family of hormones with diverse physiological roles. The ubiquitous presence of SSRPs in vertebrates and several invertebrate deuterostomes suggests an ancient origin of the SSRP signaling system. However, the existence of SSRP genes outside of deuterostomes has not been established, and the evolutionary history of this signaling system remains poorly understood. Our recent discovery of SSRP-like toxins (consomatins) in venomous marine cone snails (Conus) suggested the presence of a related signaling system in mollusks and potentially other protostomes. Here, we identify the molluscan SSRP-like signaling gene that gave rise to the consomatin family. Following recruitment into venom, consomatin genes experienced strong positive selection and repeated gene duplications resulting in the formation of a hyperdiverse family of venom peptides. Intriguingly, the largest number of consomatins was found in worm-hunting species (&gt;400 sequences), indicating a homologous system in annelids, another large protostome phylum. Consistent with this, comprehensive sequence mining enabled the identification of SSRP-like sequences (and their corresponding orphan receptor) in annelids and several other protostome phyla. These results established the existence of SSRP-like peptides in many major branches of bilaterians and challenge the prevailing hypothesis that deuterostome SSRPs and protostome allatostatin-C are orthologous peptide families. Finally, having a large set of predator–prey SSRP sequences available, we show that although the cone snail’s signaling SSRP-like genes are under purifying selection, the venom consomatin genes experience rapid directional selection to target receptors in a changing mix of prey.
PDAT regulates PE as transient carbon sink alternative to triacylglycerol in Nannochloropsis
Authors: Yang Juan , Liu Jin , Pan Yufang , Maréchal Eric , Amato Alberto , Liu Meijing , Gong Yangmin , Li Yantao , Hu Hanhua 
Published: April 2022

Abstract
Triacylglycerols (TAGs) are the main storage lipids in photosynthetic organisms under stress. In the oleaginous alga Nannochloropsis oceanica, while multiple acyl CoA:diacylglycerol (DAG) acyltransferases (NoDGATs) are involved in TAG production, the role of the unique phospholipid:DAG acyltransferase (NoPDAT) remains unknown. Here, we performed a functional complementation assay in TAG-deficient yeast (Saccharomyces cerevisiae) and an in vitro assay to probe the acyltransferase activity of NoPDAT. Subcellular localization, overexpression, and knockdown (KD) experiments were also conducted to elucidate the role of NoPDAT in N. oceanica. NoPDAT, residing at the outermost plastid membrane, does not phylogenetically fall into the clades of algae or plants and uses phosphatidylethanolamine (PE) and phosphatidylglycerol with 16:0, 16:1, and 18:1 at position sn-2 as acyl-donors in vivo. NoPDAT KD, not triggering any compensatory mechanism via DGATs, led to an ∼30% decrease of TAG content, accompanied by a vast accumulation of PEs rich in 16:0, 16:1, and 18:1 fatty acids (referred to as “LU-PE”) that was positively associated with CO2 availability. We conclude that the NoPDAT pathway is parallel to and independent of the NoDGAT pathway for oil production. LU-PE can serve as an alternative carbon sink for photosynthetically assimilated carbon in N. oceanica when PDAT-mediated TAG biosynthesis is compromised or under stress in the presence of high CO2 levels.
Being “low on the totem pole”: What makes work worthwhile for medical assistants in an era of primary care transformation
Authors: Lai Alden Yuanhong , Fleuren Bram P. I. , Larkin Jennifer , Gruenewald-Schmitz Lynda , Yuan Christina T. 
Published: April 2022

Background
Primary care is undergoing a transformation to become increasingly team-based and multidisciplinary. The medical assistant (MA) is considered a core occupation in the primary care workforce, yet existing studies suggest problematic rates and costs of MA turnover.

Purpose
We investigated what MAs perceive their occupation to be like and what they value in it to understand how to promote sustainable employability, a concept that is concerned with an employee’s ability to function and remain in their job in the long term.

Approach
We used a case of a large, integrated health system in the United States that practices team-based care and has an MA career development program. We conducted semistructured interviews with 16 MAs in this system and performed an inductive analysis of themes.

Results
Our analysis revealed four themes on what MAs value at work: (a) using clinical competence, (b) being a multiskilled resource for clinic operations, (c) building meaningful relationships with patients and coworkers, and (d) being recognized for occupational contributions. MAs perceived scope-of-practice regulations as limiting their use of clinical competence. They also perceived task similarity with nurses in the primary care setting and expressed a relative lack of performance recognition.

Conclusion
Some of the practice changes that enable primary care transformation may hinder MAs’ ability to attain their work values. Extant views on sustainable employability assume a high bar for intrinsic values but are limited when applied to low-wage health care workers in team-based environments.

Practice Implications
Efforts to effectively employ and retain MAs should consider proactive communications on scope-of-practice regulations, work redesign to emphasize clinical competence, and the establishment of greater recognition and respect among MAs and nurses.
CENTRAL RETINAL VEIN OCCLUSION IN 12-YEAR-OLD GIRL WITH METHYLENETETRAHYDROFOLATE REDUCTASE MUTATION: A CASE REPORT AND REVIEW OF THE LITERATURE
Authors: Hudson Julia L. , Laura Diana M. , Berrocal Audina M. 
Published: April 2022

Purpose:
This case report describes a central retinal vein occlusion in a healthy 12-year-old girl who developed retinal neovascularization at 24 years of age. To the knowledge of the authors, this is the longest time between a reported pediatric central retinal vein occlusion event and neovascularization.

Methods:
The patient underwent a full history, physical examination, and laboratory workup to determine potential risk factors contributing to the vascular event. Fundus photographs, optical coherence tomography, and fluorescein angiography were performed throughout the patient's treatment course.

Results:
Family history was noncontributory, but laboratory testing revealed a mildly elevated homocysteine level and homozygous C677T mutation in methylenetetrahydrofolate reductase. As a result, she was started on folate supplementation. The patient has had no further ocular or systemic thrombotic events to date.

Conclusion:
Pediatric patients presenting with central retinal vein occlusion should undergo a systemic workup and require long-term follow-up to avoid complications, such as intraocular hemorrhage, tractional retinal detachments, and neovascular glaucoma.
Prediction of Corresponding Dose of Transdermal Blonanserin to Oral Dose Based on Dopamine D2 Receptor Occupancy
Authors: Tomita Yoshiko , Takagaki Takeshi , Kitamura Atsushi , Wada Erika , Nishibe Hironori , Tateno Amane , Okubo Yoshiro 
Published: April 2022

Abstract

Background/Purpose
Blonanserin is an atypical antipsychotic, a potent selective antagonist of dopamine D2 receptor (D2), prescribed as oral formulations in patients with schizophrenia. Blonanserin transdermal patch was developed to provide a new treatment option, but the corresponding dose to oral blonanserin was not clear. The aims of this study were to clarify the pharmacokinetic (PK)-pharmacodynamic characteristics of blonanserin after transdermal patch application and to evaluate the corresponding dose to oral formulation based on striatal D2 occupancy.

Methods
The relationship between D2 occupancy and plasma blonanserin concentration was analyzed using an E
max model based on data from positron emission tomography study with oral and transdermal blonanserin. D2 occupancy was simulated using E
max models based on the observed plasma concentrations and the simulated plasma concentrations obtained from population PK model.

Results
Plasma blonanserin concentration levels after repeated patch applications were nearly stable throughout the day and no effect of sex, advanced age, or application site was detected. The concentration at half maximal D2 occupancy during transdermal patch applications, 0.857 ng/mL, was higher than that after oral doses, 0.112 ng/mL, suggesting metabolite contribution after oral doses. The median predicted D2 occupancy during blonanserin patch applications at doses of 40 and 80 mg/d was 48.7% and 62.5%, respectively, and the distribution of D2 occupancy at these doses could cover most of that at oral doses of 8 to 24 mg/d.

Conclusions
Predicted D2 occupancy suggested that a 40- to 80-mg/d blonanserin transdermal patch dose corresponds to an 8- to 24-mg/d oral dose for the treatment of schizophrenia.
68Ga-DOTANOC PET/CT Detects a Rare Case of Metastatic Neuroendocrine Neoplasm of the Gallbladder
Authors: Kumar Abhishek , Kumar Bhola , Muthu Gopal Sonai , Mitra Sujata 
Published: April 2022

Abstract
Gallbladder neuroendocrine neoplasms (NENs) are rare tumors of the biliary system. These neoplasms express somatostatin receptors, and hence radiolabeled somatostatin analog 68Ga-DOTANOC is used as a PET radiotracer in detection and staging. Gallbladder NEN cannot be differentiated from an adenocarcinoma of the gallbladder based on clinical symptoms or routine radiological imaging such as ultrasound or CT. These are either diagnosed postcholecystectomy or after biopsy from primary or metastatic sites. We present a rare case of gallbladder NEN detected on 68Ga-DOTANOC PET/CT.
Large Pleural Effusion
Authors: Khatri Wajahat , Polydefkis Michael , Vaishnav Joban , Saad Elie , Solnes Lilja B. , Rowe Steven P. 
Published: April 2022

Abstract
Transthyretin cardiac amyloidosis (ATTR and ATTRv) is an underrecognized cause of heart failure that results from myocardial deposition of misfolded protein (TTR or prealbumin). The diagnosis can be confirmed by uptake of 99mTc-pyrophosphate (99mTc-PYP) in the heart with serologic studies to rule out light chain disease. We present the case of a 70-year-old woman who underwent a 99mTc-PYP scan. The patient had a large right-sided pleural effusion that lowered counts in the right chest on planar imaging, interfered with ratio-based grading of PYP uptake, and highlighted the importance of obtaining SPECT/CT for problem-solving in cases where uptake ratios may be spurious.
Dynamics of drug response in single mycobacterial cells by microfluidic dose-response assay
Authors: Mistretta Maxime , Gangneux Nicolas , Manina Giulia 
Published: April 2022

AbstractPreclinical analysis of drug efficacy is critical for drug development. However, conventional bulk-cell assays statically assess the mean population behavior, lacking resolution on drugescaping cells. Inaccurate estimation of efficacy can lead to overestimation of compounds, whose efficacy will not be confirmed in the clinic, or lead to rejection of valuable candidates. Time-lapse microfluidic microscopy is a powerful approach to characterize drugs at high spatiotemporal resolution, but hard to apply on a large scale. Here we report the development of a microfluidic platform based on a pneumatic operating principle, which is scalable and compatible with long-term live-cell imaging and with simultaneous analysis of different drug concentrations. We tested the platform with mycobacterial cells, including the tubercular pathogen, providing the first proof of concept of a single-cell dose-response assay. This dynamic in-vitro model will prove useful to probe the fate of drug-stressed cells, providing improved predictions of drug efficacy in the clinic.
Gas turbine system identification using a bilayer equilibrium manifold expansion model
Authors: Zhu Linhai , Jinfu Liu , Ma Yujia , Bai Mingliang , Zhou Weixing , Yu Daren 
Published: April 2022

Purpose
This paper aims to establish a multi-input equilibrium manifold expansion (EME) model for gas turbine (GT). It proposes that the extension of model input dimension is realized based on similarity theory and affine structure in the framework of single-input EME model. The study aims to expand the scope of application of the EME model so that it can be used for the control or fault diagnosis of GTs.

Design/methodology/approach
In this paper, the concepts of corrected equilibrium manifold expansion (CEME) model and multi-cell equilibrium manifold expansion (MEME) model are first proposed. This paper uses theoretical analysis and simulation experiments to demonstrate the effectiveness of the bilayer equilibrium manifold expansion (BEME) model, which is a combination of the CEME and the MEME models. Simulation experiments include confirmatory experiments and comparative experiments.

Findings
The paper provides a new sight into building a multiple-input EME (MI-EME) model for GTs. The proposed method can build an accurate and robust MI-EME model that has superior performance compared with widely used nonlinear models including Wiener model (WM), Hammerstein model (HM), Hammerstein–Wiener model (HWM) and nonlinear autoregressive with exogenous inputs (NARX) network model. In terms of accuracy, the maximum error percentage of the proposed model is just 1.309%, far less than WM, HM and HWM. In terms of the stability of model calculation, the range of the mean error percentage of the proposed model is just a quarter of that of NARX network model.

Originality/value
The paper fulfills the construction of a novel multi-input nonlinear model, which has laid a foundation for the follow-up research of model-based GT fault detection and isolation or GT control.