bluuebunny/crossref_metadata_2025_split huggingface dataset:
Role of glycosylation on the ensemble of conformations in the MUC1 immunodominant epitope
Authors: Singh Jaideep , Her Cheenou , Supekar Nitin , Boons Geert‐Jan , Krishnan Viswanathan V. , Brooks Cory L. 
Published: November 2019

MUC1 is a membrane glycoprotein, which in adenocarninomas is overexpressed and exhibits truncated O‐glycosylation. Overexpression and altered glycosylation make MUC1 into a candidate for immunotherapy. Monoclonal antibodies directed against MUC1 frequently bind an immunodominant epitope that contains a single site for O‐glycosylation. Glycosylation with tumor carbohydrate antigens such as the Tn‐antigen (GalNAc‐O‐Ser/Thr) results in antibodies binding with higher affinity. One proposed model to explain the enhanced affinity of antibodies for the glycosylated antigen is that the addition of a carbohydrate alters the conformational properties, favoring a binding‐competent state. The conformational effects associated with Tn glycosylation of the MUC1 antigen was investigated using solution‐state NMR and molecular dynamics. NMR experiments revealed distinct substructures of the glycosylated MUC1 peptides compared with the unglycosylated peptide. Molecular dynamics simulations of the MUC1 glycopeptide and peptide revealed distinguishing differences in their conformational preferences.Furthermore, the glycopeptide displayed a smaller conformational sampling compared with the peptide, suggesting that the glycopeptide sampled a narrower conformational space and is less dynamic. A comparison of the computed ensemble of conformations assuming random distribution, NMR models, and molecular dynamics simulations indicated that the MUC1 glycopeptide and aglycosylated peptide sampled structurally distinctly ensembles and that these ensembles were different from that of the random coil. Together, these data support the hypothesis that that conformational pre‐selection could be an essential feature of these peptides that dictates the binding affinities to MUC1 specific antibodies.
Frontier molecular orbital analysis for determining the equilibrium geometries of atmospheric prenucleation complexes
Authors: Sebastianelli Paolo , Pereyra Rodolfo G. 
Published: November 2019

AbstractA systematic characterization of the frontier molecular orbitals (FMO) of gas‐phase prenucleation complexes between H2SO4 and other molecules present in the atmosphere (NH3, H2O, (CH3)OH, HF, (CH3)2PH, (CH3)SH) is carried out using the ωB97X‐D/6‐311++(2d,2p) method at the density functional theory level of theory. The FMO theory principles are taken into account to gain insight into the nature of intermolecular interactions. The results show that the highest occupied molecular orbital/lowest unoccupied molecular orbital molecular system characterization can be adopted as a complementary tool of analysis in supporting the study of atmospheric prenucleation processes. It is shown that the stability and the spatial arrangement of molecular systems can be also thought in terms of inter‐ and intra‐molecular energy gaps ΔEHL that play an important role in the development of association processes.
Electronic and vibrational hyperpolarizabilities of alkali‐ and alkaline‐earth‐doped boron nitride nanotubes
Authors: Marques Suélio , Castro Marcos A. , Pontes Renato B. , Leão Salviano A. , Fonseca Tertius L. 
Published: November 2019

AbstractThis work reports the results of the vibrational corrections and frequency dependence to the first hyperpolarizabilities of the alkali‐ and alkaline‐earth‐doped boron nitride nanotubes. The electronic contributions were computed by means of the density functional theory with the M06‐2X functional, and the vibrational corrections were calculated using the perturbation theoretical method and the field‐induced coordinates methodology. The results for the electronic contribution show that such materials exhibit large first hyperpolarizabilities and electride characteristic. We also show that the distribution of the excess electron, which originates from the doping atoms, plays an important role in the large electronic hyperpolarizabilities (βel). Moreover, our findings strongly indicate that the effect of vibrations on the hyperpolarizabilities can be quite important and can even be much larger than the electronic counterpart.
The effects of Zn2+ and ClO4− in the excellent primary explosive Zn(CHZ)3(ClO4)2
Authors: Wang Kun , Dai Chaohua , Sun Chen , Cheng Longjiu , Zhang Jianguo , Zhang Tonglai 
Published: November 2019

AbstractMetal carbohydrazide perchlorates (M(CHZ)3(ClO4)2, simplified as MCP, M = alkali earth metals, Mn, Fe, Co, Ni, Cu, Zn, and Cd) are a series of stable and high‐energetic compounds, in which ZnCP as an environment‐friendly and high energetic primary explosive has been applied broadly in recent 10 years. Based on the traditional viewpoints, the cleavage of Zn‐N coordinative bond initializes the decomposition, where the perchlorate is only an oxidizing agent in ZnCP. However, by applying CPMD method, we prove the decomposition is not only from the cleavage of coordinative bond, but also with the synergetic homolysis of the Cl‐O bond of perchlorate. We find the relationship between the explosive performance and the centre metal in ZnCP. The electronic structure suggests Zn2+ is a stabilizer in the complex under the ambient condition. But in the decomposition, Zn2+ is a catalyst and an anion‐carrier in the explosion. For ZnCP, the initial process of the decomposition proceeds as the synergetic oxygen transferring mechanism, but it is a stepwise ring‐opening mechanism in the deflagration to detonation transition process. The total explosion pathways of ZnCP are descripted in our simulation.
Minimax particle filtering for tracking a highly maneuvering target
Authors: Lim Jaechan , Kim Hun‐Seok , Park Hyung‐Min 
Published: November 2019

SummaryIn this paper, we propose a new framework of particle filtering that adopts the minimax strategy. In the approach, we minimize a maximized risk, and the process of the risk maximization is reflected when computing the weights of particles. This scheme results in the significantly reduced variance of the weights of particles that enables the robustness against the degeneracy problem, and we can obtain improved quality of particles. The proposed approach is robust against environmentally adverse scenarios, particularly when the state of a target is highly maneuvering. Furthermore, we can reduce the computational complexity by avoiding the computation of a complex joint probability density function. We investigate the new method by comparing its performance to that of standard particle filtering and verify its effectiveness through experiments. The employed strategy can be adopted for any other variants of particle filtering to enhance tracking performance.
Rituals of opening ceremonies of overseas manufacturing facilities of multinational corporations in Russia
Authors: Gurkov Igor , Kokorina Alexandra , Saidov Zokirzhon , Balaeva Olga 
Published: November 2019

AbstractWe explore the meaning of rituals of public plant‐opening ceremonies, which are popular in many countries and mandatory in Russia for greenfield investment projects implemented by multinational corporations. The study is based on the analysis of videos from the public opening ceremonies supplemented with the analysis of financial data on the studied industrial projects. We argue that in a country with underdeveloped physical infrastructure and volatile business regulations, opening ceremonies for new industrial projects have three implications: (a) such events are festivities which are centered on an exchange of gratitude between foreign investors and the local authorities for their non‐opportunistic behavior; (b) such events serve as “the rite of passage” of a newly built facility into the local business and social infrastructure; and (c) assurances in speeches during opening ceremonies about the long‐term nature of industrial projects are taken seriously as obligations and serve as an additional barrier to exit from industrial assets.
Validation and uncertainty quantification of metocean models for assessing hurricane risk
Authors: Qiao Chi , Myers Andrew T. , Arwade Sanjay R. 
Published: November 2019

AbstractA reliable metocean model, with its uncertainty quantified and its accuracy validated for conditions appropriate to assessing risk, is essential to understand the risk posed by hurricanes to offshore infrastructure such as offshore wind turbines. In this paper, three metocean models are considered, with the seastate predicted using the commercial software Mike 21, and the meteorological forcing defined by three conditions. The three conditions include (1) reanalysis data within and surrounding the hurricane, (2) predictions from the empirical Holland model within the hurricane and reanalysis data surrounding the hurricane, and (3) predictions from the empirical Holland model within the hurricane and wind‐free conditions surrounding the hurricane. The accuracy of the first metocean model is validated with (1) measurements of wind speed, wave height, wave period, and storm surge during 23 historical hurricanes from 1999 to 2012 and (2) a comparison to hindcast data from WaveWatch III, another numerical metocean model. The prediction performance of the second and third metocean models is then compared with that of the first to evaluate the impact of meteorological conditions on model predictions, as the third metocean model is necessary for risk analysis, where reanalysis data of meteorological conditions is not available. This study shows that the inconsistency between the modeling of meteorological conditions for risk assessment and for validation is influential for hurricanes with low maximum wind speeds, when model predictions are significantly better if the meteorological conditions surrounding the hurricane wind field are included. This study also shows that this inconsistency is effectively diminished when considering only events with high maximum wind speeds. Since high wind speeds are what is relevant to risk assessments, the third metocean model can be reasonably used to assess hurricane risk. Finally, the uncertainties, biases, and correlations of uncertainties in the model predictions for wind speed, wave height, wave period, and storm surge are quantified for the third metocean model, and a numerical example is constructed to illustrate the impact of including uncertainty on the assessment of risk to offshore infrastructure during hurricanes. The example demonstrates how uncertainty and correlation of uncertainty influence the size and shape of a 50‐year environmental contour of wind speed and wave height.
Shaping lattice through irrelevant perturbation: Ising model
Authors: Poghosyan Armen 
Published: November 2019

Abstract
The leading irrelevant perturbation, which controls the deviation of critical square lattice Ising model with periodic boundary conditions from its continuous CFT analog is identified. An explicit expression for the coupling constant in terms of the anisotropy parameter is found. We calculate the next to leading ∼ 1/N2 corrections to the spectrum on both lattice theory and the perturbed CFT sides for several classes of states, always getting exact agreement. We discuss also how the perturbing operators and the higher integrals of motion are related.
Resolution in bullous pemphigoid
Authors: Sadik Christian D. , Schmidt Enno 
Published: November 2019

AbstractPemphigoid diseases are a group of autoimmune blistering skin diseases defined by an immune response against certain components of the dermal-epidermal adhesion complex. They are prototypical, autoantibody-driven, organ-specific diseases with the emergence of inflammatory skin lesions dependent on the recruitment of immune cells, particularly granulocytes, into the skin. During an acute flare of disease, inflammatory skin lesions typically progressing from erythema through urticarial plaques to subepidermal blisters erosions erupt and, finally, completely resolve, thus illustrating that resolution of inflammation is continuously executed in pemphigoid disease patients and can be directly monitored on the skin. Despite these superb conditions for examining resolution in pemphigoid diseases as paradigm diseases for antibody-induced tissue inflammation, the mechanisms of resolution in pemphigoid are underinvestigated and still largely elusive. In the last decade, mouse models for pemphigoid diseases were developed, which have been instrumental to identify several key pathways for the initiation of inflammation in these diseases. More recently, also protective pathways, specifically IL-10 and C5aR2 signalling on the molecular level and Tregson the cellular level, counteracting skin inflammation have been highlighted and may contribute to the continuous execution of resolution in pemphigoid diseases. The upstream orchestrators of this process are currently under investigation. Pemphigoid disease patients, particularly bullous pemphigoid patients, who are predominantly above 75 years of age, often succumb to the side effects of the immunosuppressive therapeutics nowadays still required to suppress the disease. Pemphigoid disease patients may therefore represent a group of patients benefiting most substantially from the introduction of non-immunosuppressive, proresolving therapeutics into the treatment regimens for their disease.
Trends for and Clinical Factors Associated with Choice of Oral P2Y12 Inhibitors for Patients on Chronic Dialysis
Authors: Jain Nishank , Hunt Suzanne L. , Cui Huizhong , Phadnis Milind A. , Mahnken Jonathan D. , Shireman Theresa I. , Dai Junqiang , Mehta Jawahar L. , Rasu Rafia S. 
Published: November 2019

ABSTRACT
Background
Trends and clinical factors associated with prescribing choices for oral P2Y12 inhibitors (P2Y12-I) remain unknown for patients on chronic dialysis, i.e., with end-stage renal disease (ESRD).

Methods
From 2011–2014 U.S. Renal Data System registry, we identified 36,542 ESRD patients who received new prescriptions for P2Y12-I (median age 64.0 years and 54% males). Of the cohort, 93% were receiving hemodialysis and 7% on peritoneal dialysis. We analyzed trends and investigated clinical factors associated with specific P2Y12-I prescribed.

Results
Clopidogrel was prescribed for 95%, prasugrel for 3%, and ticagrelor for 2%. Clopidogrel was favored for those ≥75 years (18% of cohort). Compared to Caucasians, African Americans (36% of cohort) and Hispanics (19% of cohort) were less likely to receive prasugrel and ticagrelor (P<0.05). Patients receiving hemodialysis versus peritoneal dialysis were less likely to receive prasugrel over clopidogrel, adjusted odds ratio (aOR) 0.67 (0.55-0.82). Each additional year of dialysis decreased the odds of receiving prasugrel over clopidogrel, aOR 0.91 (0.85-0.98). History of atrial fibrillation reduced the odds of receiving ticagrelor or prasugrel over clopidogrel, aOR 0.69 (0.54-0.89) and 0.73 (0.60-0.89), respectively. Concomitant oral anticoagulant use was not associated with choice of P2Y12-I. Occurrence of non-ST segment elevation myocardial infarction or percutaneous coronary intervention within the 6-month period prior to the index date favored ticagrelor over prasugrel, aOR 1.31 (1.06-1.62) and 1.29 (1.01-1.66), respectively. However, prescribing trends favoring ticagrelor over prasugrel were not observed for deployment of drug-eluting, or multiple coronary stents.

Conclusion
Between 2011 and 2014, clopidogrel remained the most common P2Y12-I whereas ticagrelor and prasugrel remained underutilized in ESRD patients. Prescribing practices for these drugs were based upon clinically approved indication for their use in the general population as well as perceived complexity of an ESRD patient including demographics, dialysis-related factors and comorbidities. Comparative effectiveness studies involving ESRD patients are needed to prove that ticagrelor and prasugrel are just as safe and effective as clopidogrel before clinicians can make informed decisions for choice of P2Y12-I in this patient population.
Associations among housing accessibility, housing-related control beliefs and independence in activities of daily living: a cross-sectional study among younger old in Sweden
Authors: Gefenaite Giedre , Björk Jonas , Schmidt Steven M. , Slaug Björn , Iwarsson Susanne 
Published: November 2019

AbstractThere is some evidence that housing accessibility, external housing-related control beliefs (HCB) and activities of daily living (ADL) are associated in complex ways; however, these pathways have not been explored in younger old. The aim was to assess the role of external HCB in the relationship between housing accessibility and ADL by applying moderation and mediation models. This was a cross-sectional study involving 366 community-living 67–70 years old participants from the Skåne part of the Swedish National Study of Aging and Care. We assessed moderation by including an interaction term in a logistic regression analysis (significant ifpvalue < 0.05). We assessed mediation with a series of regression analyses with effect size measures expressed as proportion mediated and its 95% confidence interval (CI). In the absence of statistically significant interaction there was no support for external HCB as a moderator. There was evidence for partial mediation as external HCB was associated with ADL when controlled for housing accessibility, while housing accessibility remained associated with independence in ADL when adjusted for external HCB. The proportion mediated was 6% (95% CI 1; 14). While the results did not support external HCB as a moderator, external HCB mediated the association between housing accessibility and ADL. These results were different from previous findings suggesting that external HCB plays a marginally significant moderating and mediating role among very old. Such differences call for further studies that would allow further exploration and validation of the findings at different stages of the ageing process, preferably utilizing longitudinal study designs.
Mental Health System Reform in Contexts of Humanitarian Emergencies: Toward a Theory of “Practice-Based Evidence”
Authors: Kienzler Hanna 
Published: November 2019

AbstractHumanitarian emergencies such as armed conflicts are increasingly perceived as opportunities to improve mental health systems in fragile states. Research has been conducted into what building blocks are required to reform mental health systems in states emerging from wars and into the barriers to reform. What is less well known is what work and activities are actually performed when mental health systems in war-affected resource-poor countries are reformed. Questions that remain unanswered are: What is it that international humanitarian aid workers and local expertsdoon the ground? What are the actual activities they perform in order to enable and sustain system reform? This article begins to answer these questions through ethnographic case studies of mental health system reform in Kosovo and Palestine. Based on the findings, a theory of “practice-based evidence” is developed. Practice-based evidence assumes that knowledge is derived from practice, rather than the other way around where practice is believed to be informed by systematic evidence. It is argued that a focus on practice rather than evidence can improving system reform processes as well as the provision of mental health care in a way that is sensitive to local contexts, structural realities, culture, and history.
Rights as Relationships: Collaborating with Faith Healers in Community Mental Health in Ghana
Authors: Read Ursula M. 
Published: November 2019

AbstractThis paper explores the ways in which mental health workers think through the ethics of working with traditional and faith healers in Ghana. Despite reforms along the lines advocated by global mental health, including rights-based legislation and the expansion of community-based mental health care, such healers remain popular resources for treatment and mechanical restraint and other forms of coercion commonplace. As recommended in global mental health policy, mental health workers are urged to form collaborations with healers to prevent human rights abuses and promote psychiatric alternatives for treatment. However, precisely how such collaborations might be established is seldom described. This paper draws on ethnographic research to investigate how mental health workers approach working with healers and the moral imagination which informs their relationship. Through an analysis of trainee mental health workers’ encounters with a Prophet and his patients, the paper reveals how mental health workers attempt to negotiate the tensions between their professional duty of care, their Christian faith, and the authority of healers. I argue that, rather than enforcing legal prohibitions, mental health workers seek to avoid confrontation and manouver within existing hierarchies, thereby preserving sentiments of obligation and reciprocity within a shared moral landscape and established forms of sociality.
Identification and Expression Pattern Analysis of Bacterial Blight Resistance Genes in Oryza officinalis Wall ex Watt Under Xanthomonas oryzae Pv. oryzae Stress
Authors: Jiang Chunmiao , Xiao Suqin , Li Dingqin , Chen Ling , Zhong Qiaofang , Yin Fuyou , Yu Tengqiong , Ke Xue , Zhang Dunyu , Fu Jian , Chen Yue , Wang Bo , Wang Lingxian , Li Exian , Zhang Yun , Huang Xingqi , Cheng Zaiquan 
Published: November 2019

AbstractBackgroundBacterial blight (BB) caused byXanthomonas oryzaePv.oryzae(Xoo) is one of the most serious diseases of rice worldwide.Oryza officinalisWall ex Watt, harboring abundant genetic diversity and disease resistance features, are important resources of exploring resistance genes with broad-spectrum resistance to BB. However, the molecular mechanisms and genes of BB resistance inO. officinalishave been rarely explored.ResultsHere, the BB resistance of four different originO. officinalispopulations in Yunnan were identified by seven representative hypervirulentXooraces, which exhibited different BB resistance among four populations, in which the BB resistance of the Gengma_Lincang population was the strongest. In addition, the pathogenetic ability of sevenXooraces toO. officinaliswas different in that the pathogenicity of PXO99 was stronger than that of C5. There were no remarkable differences in leaf microstructures among fourO. officinalispopulations, revealing the differences in resistance of fourO. officinalisto BB are caused by the endogenous resistance genes. Furthermore, our results proved that there were no nine cloned BB resistance genes in four populations but possessed dominantXa5, dominantXa13, and recessivexa3/xa26homologous alleles ofxa5,xa13, andXa3/Xa26resistance genes. These three homologous genes were isolated and cloned from four populations and namedOoXa5,OoXa13, andOoxa3/xa26. The expression profile revealed that the expression levels ofOoXa13andOoxa3/xa26were significantly down-regulated under PXO99 and C5 stress, especially in the Gengma_Lincang population, suggesting theO. officinalismight enhance BB resistance by down-regulating the expression level ofOoXa13andOoxa3/xa26.ConclusionThe BB resistance genes ofO. officinalishad its own characteristics by expression pattern and BLAST analysis ofOoXa5,OoXa13, andOoxa3/xa26, which indicated that there might be new genes or molecular mechanism of BB resistance inO. officinalis.Our studies provided a solid foundation and reference for revealing the molecular mechanism of BB resistance inO. officinalis.