bluuebunny/crossref_metadata_2025 huggingface dataset:
Statin‐induced autoimmune necrotizing myositis—A single‐center case series highlighting this potentially life‐threatening but treatable condition
Authors: Jasim Muhamad , Sapkota Hem , Timmons Margaret , Manfredonia Francesco , Pohl Ute , Barkham Nick
Published: October 2020

Statin‐induced autoimmune necrotizing myositis is a rare but important cause muscle weakness. Withdrawal of the statin and steroid treatment alone may be insufficient treatment for SIANM. Targeted immunosuppression may be needed and can be effective.
Gas Storage in Porous Molecular Materials
Authors: Deegan Meaghan M. , Dworzak Michael R. , Gosselin Aeri J. , Korman Kyle J. , Bloch Eric D.
Published: October 2020

Molecules with permanent porosity in the solid state have been studied for decades. Porosity in these systems is governed by intrinsic pore space, as in cages or macrocycles, and extrinsic void space, created through loose, intermolecular solid‐state packing. The development of permanently porous molecular materials, especially cages with organic or metal–organic composition, has seen increased interest over the past decade, and as such, incredibly high surface areas have been reported for these solids. Despite this, examples of these materials being explored for gas storage applications are relatively limited. This minireview outlines existing molecular systems that have been investigated for gas storage and highlights strategies that have been used to understand adsorption mechanisms in porous molecular materials.
Toward Consensus on Correct Interpretation of Protein Binding in Plasma and Other Biological Matrices for COVID‐19 Therapeutic Development
Authors: Boffito Marta , Back David J. , Flexner Charles , Sjö Peter , Blaschke Terrence F. , Horby Peter W. , Cattaneo Dario , Acosta Edward P. , Anderson Peter , Owen Andrew
Published: October 2020

The urgent global public health need presented by severe acute respiratory syndrome‐coronavirus 2 (SARS‐CoV‐2) has brought scientists from diverse backgrounds together in an unprecedented international effort to rapidly identify interventions. There is a pressing need to apply clinical pharmacology principles and this has already been recognized by several other groups. However, one area that warrants additional specific consideration relates to plasma and tissue protein binding that broadly influences pharmacokinetics and pharmacodynamics. The principles of free drug theory have been forged and applied across drug development but are not currently being routinely applied for SARS‐CoV‐2 antiviral drugs. Consideration of protein binding is of critical importance to candidate selection but requires correct interpretation, in a drug‐specific manner, to avoid either underinterpretation or overinterpretation of its consequences. This paper represents a consensus from international researchers seeking to apply historical knowledge, which has underpinned highly successful antiviral drug development for other viruses, such as HIV and hepatitis C virus for decades.
International guidelines for the flow cytometric evaluation of peripheral blood for suspected Sézary syndrome or mycosis fungoides: Assay development/optimization, validation, and ongoing quality monitors
Authors: Illingworth Andrea , Johansson Ulrika , Huang Shuguang , Horna Pedro , Wang Sa A. , Almeida Julia , Wolniak Kristy L. , Psarra Katherina , Torres Richard , Craig Fiona E.
Published: October 2020

Introducing a sensitive and specific peripheral blood flow cytometric assay for Sézary syndrome and mycosis fungoides (SS/MF) requires careful selection of assay design characteristics, and translation into a laboratory developed assay through development/optimization, validation, and continual quality monitoring. As outlined in a previous article in this series, the recommended design characteristics of this assay include at a minimum, evaluation of CD7, CD3, CD4, CD8, CD26, and CD45, analyzed simultaneously, requiring at least a 6 color flow cytometry system, with both quantitative and qualitative components. This article provides guidance from an international group of cytometry specialists in implementing an assay to those design specifications, outlining specific considerations, and best practices. Key points presented in detail are: (a) Pre‐analytic components (reagents, specimen processing, and acquisition) must be optimized to: (i) identify and characterize an abnormal population of T‐cells (qualitative component) and (ii) quantitate the abnormal population (semi/quasi‐quantitative component). (b)Analytic components (instrument set‐up/acquisition/analysis strategy and interpretation) must be optimized for the identification of SS/MF populations, which can vary widely in phenotype. Comparison with expert laboratories is strongly encouraged in order to establish competency. (c) Assay performance must be validated and documented through a validation plan and report, which covers both qualitative and semi/quasi‐quantitative assay components (example template provided). (d) Ongoing assay‐specific quality monitoring should be performed to ensure consistency.
The assembly and importance of a novel ecosystem: The ant community of coffee farms in Puerto Rico
Authors: Perfecto Ivette , Vandermeer John
Published: October 2020

Agricultural ecosystems are by their very nature novel and by definition the more general biodiversity associated with them must likewise constitute a novel community. Here, we examine the community of arboreally foraging ants in the coffee agroecosystem of Puerto Rico. We surveyed 20 coffee plants in 25 farms three times in a period of one year. We also conducted a more spatially explicit sampling in two of the farms and conducted a species interaction study between the two most abundant species, Wasmannia auropunctata and Solenopsis invicta, in the laboratory. We find that the majority of the most common species are well‐known invasive ants and that there is a highly variable pattern of dominance that varies considerably over the main coffee producing region of Puerto Rico, suggesting an unusual modality of community structure. The distribution pattern of the two most common species, W. auropunctata and S. invicta, suggests strong competitive exclusion. However, they also have opposite relationships with the percent of shade cover, with W. auropunctata showing a positive relationship with shade, while S. invicta has a negative relationship. The spatial distribution of these two dominant species in the two more intensively studied farms suggests that young colonies of S. invicta can displace W. auropunctata. Laboratory experiments confirm this. In addition to the elaboration of the nature and extent of this novel ant community, we speculate on the possibilities of its active inclusion as part of a biological control system dealing with several coffee pests, including one of the ants itself, W. auropunctata.
Deterministic ground motion simulations with shallow crust nonlinearity at Garner Valley in Southern California
Authors: Seylabi Elnaz , Restrepo Doriam , Taborda Ricardo , Asimaki Domniki
Published: October 2020

We present deterministic ground motion simulations that account for the cyclic multiaxial response of sediments in the shallow crust. We use the Garner Valley in Southern California as a test case. The multiaxial constitutive model is based on the bounding surface plasticity theory in terms of total stress and is implemented in a high‐performance computing finite‐element parallel code. A major advantage of this model is the small number of free parameters that need to be calibrated given a shear modulus reduction curve and the ultimate soil strength. This, in turn, makes the model suitable for regional‐scale simulations, where geotechnical data in the shallow crust are scarce. In this paper, we first describe a series of numerical experiments designed to verify the model implementation. This is followed by a series of idealized large‐scale simulations in a 35 26 4.5 km domain that encompasses the Garner Valley downhole array site, which is an instrumented and well‐characterized site in Southern California. Material properties were extracted from the Southern California Earthquake Center Community velocity model, CVM‐S4.26, considering its optional geotechnical layer, while the modulus reduction curves and soil strength were selected empirically to constrain the nonlinear soil model parameters. Our nonlinear simulations suggest that peak ground displacements within the valley increase relative to the linear case, while peak ground accelerations can increase or decrease, depending on the frequency content of the excitation. The comparisons of our simulations against hybrid three‐dimensional–one‐dimensional site response analyses suggest the inadequacy of the latter to capture the complexity of fully three‐dimensional simulations.
A computational workflow for rupture‐to‐structural‐response simulation and its application to Istanbul
Authors: Zhang Wenyang , Restrepo Doriam , Crempien Jorge G.F. , Erkmen Bulent , Taborda Ricardo , Kurtulus Asli , Taciroglu Ertugrul
Published: October 2020

Scenario‐based earthquake simulations at regional scales hold the promise in advancing the state‐of‐the‐art in seismic risk assessment studies. In this study, a computational workflow is presented that combines (i) a broadband Green's function‐based fault‐rupture and ground motion simulation—herein carried out using the “UCSB (University of California at Santa Barbara) method”, (ii) a three‐dimensional physics‐based regional‐scale wave propagation simulation that is resolved at  Hz, and (iii) a local soil‐foundation‐structure finite element analysis model. These models are interfaced with each other using the domain reduction method. The innermost local model—implemented in ABAQUS—is additionally enveloped with perfectly matched layer boundaries that absorb outbound waves scattered by the structures contained within it. The intermediate wave propagation simulation is carried out using Hercules, which is an explicit time‐stepping finite element code that is developed and licensed by the CMU‐QUAKE group. The devised workflow is applied to a  km region on the European side of Istanbul, which was modeled using detailed soil stratigraphy data and realistic fault rupture properties, which are available from prior microzonation surveys and earthquake scenario studies. The innermost local model comprises a chevron‐braced steel frame building supported by a shallow foundation slab, which, in turn, rests atop a three‐dimensional soil domain. To demonstrate the utility of the workflow, results obtained using various simplified soil‐structure interaction analysis techniques are compared with those from the detailed direct model. While the aforementioned demonstration has a limited scope, the devised workflow can be used in a multitude of ways, for example, to examine the effects of shallow‐layer soil nonlinearities and surface topography, to devise site‐ and structure‐specific seismic fragilities, and for calibrating regional loss models, to name a few.
Assessing the impact of First Episode Rapid Early Intervention for Eating Disorders on duration of untreated eating disorder: A multi‐centre quasi‐experimental study
Authors: Flynn Michaela , Austin Amelia , Lang Katie , Allen Karina , Bassi Ranjeet , Brady Gabrielle , Brown Amy , Connan Frances , Franklin‐Smith Mary , Glennon Danielle , Grant Nina , Jones William Rhys , Kali Kuda , Koskina Antonia , Mahony Kate , Mountford Victoria , Nunes Nicole , Schelhase Monique , Serpell Lucy , Schmidt Ulrike
Published: October 2020

Background

Duration of untreated eating disorder (DUED), that is, the time between illness onset and start of first evidence‐based treatment, is a key outcome for early intervention. Internationally, reported DUED ranges from 2.5 to 6 years for different eating disorders (EDs). To shorten DUED, we developed FREED (First Episode Rapid Early Intervention for EDs), a service model and care pathway for emerging adults with EDs. Here, we assess the impact of FREED on DUED in a multi‐centre study using a quasi‐experimental design.

Methods

Two hundred and seventy‐eight patients aged 16–25, with first episode illness of less than 3 years duration, were recruited from specialist ED services and offered treatment via FREED. These were compared to 224 patients, of similar age and illness duration, seen previously in participating services (treatment as usual [TAU]) on DUED, waiting times and treatment uptake.

Results

FREED patients had significantly shorter DUED and waiting times than TAU patients. On average, DUED was reduced by ∼4 months when systemic delays were minimal. Furthermore, 97.8% of FREED patients took up treatment, versus 75.4% of TAU.

Discussion

Findings indicate that FREED significantly improves access to treatment for emerging adults with first episode ED. FREED may reduce distress, prevent deterioration and facilitate recovery.
Characterizing forest vulnerability and risk to climate‐change hazards
Authors: Lecina‐Diaz Judit , Martínez‐Vilalta Jordi , Alvarez Albert , Banqué Mireia , Birkmann Jörn , Feldmeyer Daniel , Vayreda Jordi , Retana Javier
Published: October 2020

Wildfires, drought, insect outbreaks, and windstorms are altering the forest‐associated ecosystem services that are essential for human well‐being, and the impacts of such events are likely to increase under ongoing climate change. However, a widely accepted and operational framework for evaluating forest vulnerability and risk to these disturbances remains lacking. We propose a general framework to assess forest vulnerability and risk based on the widely used concepts of exposure, hazard magnitude, susceptibility, and lack of adaptive capacity as defined by the Intergovernmental Panel on Climate Change. We suggest a standardized procedure for defining and combining these components, as well as a list of indicators readily applicable to the primary hazards to forests associated with climate change. This framework and its methodology constitute a basis for a systematic assessment of forest risk and vulnerability for policy makers, as well as for forest and land managers, that can aid in the development of forward‐looking policies.
Spirocyclic Nitroxide Biradicals: Synthesis and Evaluation as Dynamic Nuclear Polarizing Agents
Authors: Jackl Moritz K. , Gordon Christopher P. , Copéret Christophe , Bode Jeffrey W.
Published: October 2020

A method for the synthesis of rigid nitroxide biradicals with various spatial orientations between the radical centers is reported. Diketones were employed as substrates for tin amine protocol (SnAP) reagents to provide the parent spirocyclic diamines. Oxidation by peroxyacids provided the corresponding nitroxide biradicals. A set of four different biradicals with various interelectron distances and torsion angles between the radical planes was synthesized using this method. The exact geometries were determined by X‐ray crystallography and the biradicals were investigated by EPR spectroscopy and evaluated for their dynamic nuclear polarization (DNP) performance. 1H‐DNP enhancements in the range of 1.2–2.1 at 14.1 Tesla (600 MHz spectrometer) were achieved. This synthetic methodology opens a promising alternative to access nitroxide biradicals with various torsional angles and inter radical distances.
Intranasal oxytocin as a treatment for chronic pelvic pain: A randomized controlled feasibility study
Authors: Flynn Michelle J. , Campbell Tavis S. , Robert Magali , Nasr‐Esfahani Maryam , Rash Joshua A.
Published: October 2020

Objective

To investigate the effect of intranasal oxytocin on chronic pelvic pain in a randomized, double‐blind, within‐subject crossover trial. Aims included: (1) determine intranasal oxytocin's effect on pain intensity and pain interference relative to placebo; (2) assess feasibility and acceptability.

Methods

Women with chronic pelvic pain were recruited from chronic pain and gynecology clinics between September 2017 and December 2018. Pain was recorded at pre‐trial screening, and while administering intranasal oxytocin and placebo. Pain and pain‐related interference were measured using the Brief Pain Inventory – Short Form. Feasibility and acceptability were measured using validated measures and interviews.

Results

Twenty‐one women were randomized with sufficient data available from 12 to permit analyses. Relative to placebo, a 2‐week course of oxytocin administration resulted in improvement in pain severity with no effect on pain‐related interference. This effect was driven by four women who demonstrated a minimal clinically significant improvement in pain following intranasal oxytocin (no women met this threshold for placebo). Adherence to dosing was excellent and occurrence of adverse effects did not differ between oxytocin and placebo.

Conclusion

Intranasal oxytocin may represent an adjuvant analgesic that could result in a minimal clinically significant improvement in pain among one in three women with chronic pelvic pain.

Registration: ClinicalTrials.gov (Registration# NCT02888574).
Cu‐loaded Brushite bone cements with good antibacterial activity and operability
Authors: Li Xiaoyu , Li Guangda , Zhang Kaili , Pei Zhengjun , Zhao Santuan , Li Jinghua
Published: October 2020

Bone defect‐related surgical procedures are traumatic processes carrying potential inflammation and infection risks in the clinic, which are associated with prolonged antibiotic therapy that promotes bacterial antibiotic‐resistance. In the present study, Cu‐loaded brushite bone cements were designed, and the properties of the bone cements were evaluated. The setting time of the cement was prolonged from 12 to 50 min as the copper content increased. All cements were anti‐washout, and the injectable coefficient of the cements was approximately 88%. Scanning electron microscopy results revealed that the crystal grains grew larger and thicker as the copper content in the cement increased, and brushite was determined to be the dominant crystalline phase for all the cements. However, a small amount of newly formed calcium copper phosphate was observed in the cement. Simultaneously, band shifts were observed in the Fourier transform infrared spectroscopy results at a Cu content of 5%. Moreover, the addition of Cu improved the compressive strength of brushite cements, and all cements were degradable. Furthermore, the Cu‐loaded brushite bone cements performed well in inhibiting the growth and proliferation ofStaphylococcus aureus,Escherichia coli, andPseudomonas aeruginosa, and the diameter of the inhibition zone increased with increasing copper content. The study revealed that the Cu‐loaded brushite bone cements possessed good cellular affinity to mouse bone marrow stem cells when a lower dose of copper was added in vitro. These results support the great potential of injectable antibacterial brushite bone cement specifically for bone tissue defect‐related repair and regeneration.
Influence of dental education on eye gaze distribution when observing facial profiles with varying degrees of lip protrusion
Authors: Fujii Chise , Onuma Takuya , Nakamura Fumihiko , Tome Wakako , Sakai Nobuyuki , Sako Noritaka , Kitai Noriyuki
Published: October 2020

Objectives

The purpose of the present study was to investigate the influence of dental education on eye gaze distribution when perceiving facial profile images with varying degrees of lip protrusion.

Methods

Fifty‐one subjects with dental education (dental‐education group) and 47 without dental education (no‐dental‐education group) were included in this study. The eye gaze distribution of the subjects was recorded for 10 seconds using a non‐contact eye tracker when determining whether or not the subjects judged each various facial profile image inappropriate. The facial profile images had varying degrees of upper‐lip and lower‐lip protrusion. The frequency of eye fixation (lasting >0.06 seconds) was counted. The duration was measured as the total time of eye fixation. The facial images were divided into 4 regions of interest (ROIs): the forehead (ROI‐I); the orbit and nose root (ROI‐II); the nose tip and upper lip (ROI‐III); and the lower lip and chin (ROI‐IV). The frequency and duration of eye fixation on each ROI was compared.

Results

The frequency of eye fixation on ROI‐II was greater in comparison to ROI‐I and ROI‐IV. The frequency of eye fixation on ROI‐III was also greater in comparison to ROI‐I and ROI‐IV. The duration of eye fixation on ROI‐III in the dental‐education group was longer in comparison to the no‐dental‐education group.

Conclusions

Dental education influenced the eye fixation on the nose tip and upper lip when perceiving facial profile images.
Single‐case experimental designs for behavioral neuroscience
Authors: Soto Paul L.
Published: October 2020

Single‐case experimental designs (SCEDs) are commonly used in behavior analytic research but rarely used in behavioral neuroscience research. The recent development of technologies that allow control of the timing of neurobiological events such as gene expression and neuronal firing enable the fruitful application of SCEDs for the study of brain–behavior relations. There are at least 3 benefits expected from applying SCEDs to study how neurobiological events affect behavior. First, SCEDs entail direct within‐ and across‐subject assessments of reliability, likely increasing the probability of replication across studies and encouraging a search for the causes of replication failure when they occur. Second, SCEDs focus on behavior in individual organisms producing a body of knowledge that applies to individuals rather than population parameters. Finally, SCEDs require fewer animals, decreasing costs and effort and addressing the ethical obligation to reduce the number of animals used for research. Examples are provided using hypothetical data generated based on published research. Collaborations between behavior analysts and behavioral neuroscientists will bring the world within the skin under direct experimental control and broaden our understanding of the determinants of behavior.
“Be Creative in Whatever We Do”: Minority Culture Creativity on the Uyghur Internet
Authors: Meloche Alysha , Clothey Rebecca
Published: October 2020

Creativity is often explored from a Western‐dominant perspective. This means that cultures that do not follow dominant culture or Western principles, such as non‐Western or minority ethnic cultures, are often misjudged in creativity research and assessment. Additionally, scholarship that does address Asian creativity does so in a way that presents Asian culture as monolithic. This article presents an example of how creativity is defined, recognized, and enacted in four interactive Uyghur language websites that were active between 2014 and 2016. These Uyghur language websites present an interesting example of how an Asian, ethnolinguistic minority culture expresses creativity and innovation while under controlling and conforming pressures of the dominant culture (in this case the Chinese government). Findings suggest that Uyghurs define their creative identity as one that promotes love, joy, and hope for their community, overcomes adversity, and comes from a heritage of scholars and writers. They recognize creativity that aids in community cultural preservation, is selfless, and is the result of hard work. As a result of their controlled status, online Uyghurs articulate that their creativity is limited by the majority culture and emphatically express how their cultural creativity is unique.
Muscle Echogenicity and Changes Related to Age and Body Mass Index
Authors: Pereira Andrea Z. , Uezima Clarissa Baia , Zanella Maria Teresa , Prado Rogério Ruscitto do , Gonzalez Maria Cristina , Zheng Jolene , Heymsfield Steven B.
Published: October 2020

Introduction

Muscle fibers are lost and replaced by fat‐ and fibrous‐tissue infiltration during aging. This process decreases muscle quality and influences tissue appearance on ultrasound images over time. Increased muscle “echogenicity” represents changes caused by fat‐ and fibrous‐tissue infiltration and can be quantified with recently developed software.

Objective

To investigate skeletal muscle quality through echogenicity, estimates according to participant's body mass index (BMI) and age were taken.

Methods

This was a cross‐sectional study performed at the Pennington Biomedical Research Center, Baton Rouge, Louisiana with 117 participants (57 men and 60 women), with mean age (±SD) 38.9 ± 17.0 years and BMI 28.6 ± 6.2 kg/m². All participants were examined by ultrasound (LOGIQ GE Healthcare), using a 5.0‐MHz linear transducer. Participants had muscle thickness measured by ultrasound at 4 anatomic locations (biceps and triceps brachial, femoral quadriceps, and calf triceps). Echogenicity was analyzed with specific software (Pixel Health) that evaluated the image in gray scale.

Results

According to BMI, 41% of participants were obese. There was a positive correlation between age and thigh‐muscle echogenicity (rp = 0.534, P < .0001) and a negative correlation between thigh‐muscle echogenicity and thickness (rp = –0.395, P <.0001). There was high muscle echogenicity in participants with overweight and obesity aged 50 years or older (P < .05).

Conclusion

Older age and higher BMI were associated with stronger echogenicity signals and smaller muscle thickness. People with overweight, obesity, and/or older than 50 years old have reduced muscle quality with smaller muscle thickness, as observed with ultrasound.
Principal component analysis facilitated fast and noninvasive Raman spectroscopic imaging of plant cell wall pectin distribution and interaction with enzymatic hydrolysis
Authors: He Qing , Zabotina Olga A. , Yu Chenxu
Published: October 2020

The plant cell wall is a complex network of polysaccharides. A better understanding of the plant cell wall polysaccharide content, distribution, and interactions among them could be instrumental for our further understanding of plant cell wall in general. Confocal Raman microscopy (CRM) is a powerful tool that could reveal details about chemical landscape of the plant cell wall with micrometer resolution. However, the low signal‐to‐noise (S/N) ratio of Raman spectral signal led to low throughput of Raman imaging, which limited its application in plant cell wall study. In this study, the interaction between the cell wall polysaccharides and the pectin enzyme endo‐polygalacturonase (EPG) was characterized by analyzing Raman images collected before and after EPG treatment at high scanning speed. The obtained low S/N ratio Raman spectra were processed with principal component analysis (PCA) and hierarchical clustering analysis (HCA) to recover information‐rich signature changes in Raman signal dataset that reflected the changes in the polysaccharides caused specifically by the enzymatic hydrolysis. The PCA reconstruction technique significantly improved the S/N ratio of the spectra dataset while kept the Raman signal intact. Further analysis of principal components (PCs) revealed the pectin distribution and its interaction with the enzyme, which provided organizational details of pectin inside the onion plant cell wall. The technique could be used to reveal polysaccharide organization and distribution inside plant cell walls.
Same Program Different Delivery: Adapting the Woods Hole Partnership Education Program for a Virtual Era
Authors: Scott Price Onjalé , Luis Kelly , Price André L. , Harden Benjamin , Howard Joniqua , Valentin Luis E. , Liles George , Jearld Ambrose
Published: October 2020

The Woods Hole Partnership Education Program (PEP) has provided a 10‐week residential summer internship program for underrepresented minorities since 2009. Six weeks prior to the planned 2020 residential program, the gravity of the COVID‐19 pandemic prompted the unanimous decision of the PEP leadership and staff to deliver a virtual program. However, this decision engendered a new set of considerations for a successful undergraduate research program. In this article, we discuss how PEP and its partner institutions galvanized around PEP's overarching goals and guiding principles to rapidly adapt its course, research projects, and supplementary activities for a virtual environment. Based on the insights and feedback from multiple sources, we offer insights and lessons learned for other summer internship programs adapting their programs for a virtual delivery.
A New Interpretation of Apparent Induction Period in Ring‐Opening Polymerization of Octamethylcyclotetrasiloxane in Acid Emulsion
Authors: Suzuki Kiyoshi , Totsuka Takahiro , Ishiguro Daisuke , Okubo Shun , Tobita Hidetaka
Published: October 2020

A following new interpretation of apparent induction period is proposed considering the experimental results obtained: octamethylcyclotetrasiloxane (D4) is activated by the reaction with acid to generate an activated derivative (A4). A4 reacts with D4 to generate A8, an active species containing eight dimethylsiloxane units. A8 backbites to generate mostly A4 and D4, which causes retardation in polymerization, but occasionally to form A3 and D5. A3 is highly reactive, and when the concentration of A3 exceeds a certain limit, much Ai where i is large enough is formed and promotes fast growth of chain at the interfacial area due to high concentration of D4. The interpretation assumes that A3 accelerates growth of chain faster than other species, and that A8 tends to backbite rather than grow. The interpretation is supported by the experimental results of polymerization conducted with D4 and D3, or D5 and D3 charged.
Augmented Hückel molecular orbital model of π‐electron systems: from topology to metric. I. General theory
Authors: Stolarczyk Leszek Z. , Krygowski T. Marek
Published: October 2020

The π‐electron molecule is planar (but the strict planarity requirement may be relaxed), with a set of electrons residing on the (valence) molecular orbitals of the π‐symmetry (πMOs). The quantum state of these electrons influences the geometry of the molecule, most notably the bond lengths. The Hückel molecular orbital (HMO) model provides the simplest (yet quite effective) description of the πMOs. Longuet‐Higgins and Salem, and their followers, made efforts to augment this model by making its empirical parameters dependent on the bond lengths; this approach was later often referred to as the SCβ HMO model. In the present paper, we introduce the AugHMO model that is a generalization of these earlier efforts. We show that the mathematical formulation of this model necessarily implies the principle of a bond‐order–bond‐length (BO‐BL) relationship that is universal for a given type of bond (C–C, C–N, etc.) in all π‐electron molecules. A plausible assumption that the BO‐BL relationship is a linear one leads to a family of workable computational methods, such as the Hückel–Su–Schrieffer–Heeger method and the Hückel–Longuet–Higgins–Salem method. Our AugHMO model is developed with the following goals in mind: (i) to offer a predictive tool for calculating the bond lengths in π‐electron molecules, capable of dealing with very large systems; (ii) to provide insights into the problem of coupling between the π‐electrons and the bond lengths; and (iii) to offer a simple educational model illustrating the principles of geometry optimization in quantum chemistry (involving the gradient and Hessian of the molecular energy).
Thoracoscopy versus thoracotomy for congenital lung malformations treatment: A single center experience
Authors: Ganarin Alba , Sgrò Alberto , Garcia Magne Miguel , Volpe Andrea , Tognon Costanza , Gamba Piergiorgio
Published: October 2020

Introduction

Our aim is to compare thoracoscopy to thoracotomy in the treatment of congenital lung malformations (CLM) in children.

Materials and Methods

We report a retrospective monocentric cohort study. Patients treated at our Center for CLM (1991–2020) were divided in two groups: patients treated with video‐assisted thoracoscopic surgery (VATS) and open thoracotomy (OT). Characteristics of the two groups were compared through statistical analysis (GraphPad Prism7). A p value less than .05 was considered statistically significant.

Results

One hundred six patients were included: 58 in VATS group, 48 in OT group. Prenatal diagnosis was possible in 73.6%. The most frequent surgical procedures were lobectomy (43.4%) and sequestrectomy (22.6%). All VATS patients underwent lung exclusion, mostly by endobronchial blocker (69%). Mean operative time was 146.1 min (±52.04 SD) in VATS and 159.2 (±46.53 SD) in OT (p = .1973). Conversion to OT was necessary in 20.6% of VATS patients, but decreased in the last 5 years (6.2%). There were not any intraoperative complication. Respectively in VATS and OT group, length of stay (LOS) was 4.5 days ± 3.6 SD versus 7.7 ± 3.4 SD (p < .0001), chest tube duration 2.8 days ± 3.4 SD versus 3.7 ± 2.4 SD (p < .0001), antibiotic treatment duration 3.7 days ± 4.7 SD versus 5 ± 2.6 SD (p = .1196). Postoperative complications were described in 22.6%. The commonest histological diagnosis (40.6%) was congenital pulmonary airway malformation.

Conclusion

VATS resulted a feasible, effective and safe technique. Operative time and postoperative complications were similar in VATS and OT groups. VATS conversion rate decreased in time. VATS had a statistically significant shorter LOS and chest tube duration.
Tailored training for physiotherapists on the use of clinical practice guidelines: A mixed methods study
Authors: Stander Jessica , Grimmer Karen , Brink Yolandi
Published: October 2020

Introduction

Clinical practice guidelines (CPG) are vehicles for translating evidence into practice, but effective CPG‐uptake requires targeted training. This mixed methods research project took a staged evidence‐based approach to develop and test a tailored training programme (TTP) that addressed organisational and individual factors influencing CPG‐uptake by South African physiotherapists treating patients with low back pain in primary healthcare settings.

Methods

This multi‐stage mixed methods study reports the development, contextualisation and expert content validation of a TTP to improve CPG‐uptake. Finally, the TTP was evaluated for its feasibility and acceptability in its current format.

Results

The TTP (delivered online and face‐to‐face) contained minimal theory, and focussing on practical activities, clinical scenarios and discussions. Pre‐TTP, physiotherapists expressed skepticism about the relevance of CPG in daily practice. However, post‐TTP they demonstrated improved knowledge, confidence, and commitment to CPG‐uptake.

Discussion

The phased‐construction of the TTP addressed South African primary healthcare physiotherapists' needs and concerns, using validated evidence‐based educational approaches. The TTP content, delivered by podcasts and face‐to‐face contact, was feasible and acceptable in terms of physiotherapists' time constraints, and it appeared to be effective in improving all outcome domains. This TTP is now ready for intervention to a wider audience.
PDB‐tools web: A user‐friendly interface for the manipulation of PDB files
Authors: Jiménez‐García Brian , Teixeira João M. C. , Trellet Mikael , Rodrigues João P. G. L. M. , Bonvin Alexandre M. J. J.
Published: October 2020

The Protein Data Bank (PDB) file format remains a popular format used and supported by many software to represent coordinates of macromolecular structures. It however suffers from drawbacks such as error‐prone manual editing. Because of that, various software toolkits have been developed to facilitate its editing and manipulation, but, to date, there is no online tool available for this purpose. Here we present PDB‐Tools Web, a flexible online service for manipulating PDB files. It offers a rich and user‐friendly graphical user interface that allows users to mix‐and‐match more than 40 individual tools from the pdb‐tools suite. Those can be combined in a few clicks to perform complex pipelines, which can be saved and uploaded. The resulting processed PDB files can be visualized online and downloaded. The web server is freely available at https://wenmr.science.uu.nl/pdbtools.
A dual‐bending endoscope with shape‐lockable hydraulic actuation and water‐jet propulsion for gastrointestinal tract screening
Authors: Liu Jianbin , Yin Linkun , Chandler James H. , Chen Xin , Valdastri Pietro , Zuo Siyang
Published: October 2020

Background

Traditional flexible endoscopes are sophisticated medical devices that require frequent and expensive maintenance. Therefore, their implementation within low‐income and rural regions is challenging due to their high cost, complex sterilization process and poor portability.

Aims

This paper aims to develop an endoscopic platform that is low‐cost, disposable and portable, with the primary goal of reducing gastric cancer‐related mortality among low‐ and middle‐income communities through wider access to regular screening programs.

Materials and Methods

The endoscope employs a custom microvalve to switch between hydraulic actuation of a spatial bending fluidic actuator and water‐jet actuation. Three alloy wires with buckle attachments are connected to a pneumatic balloon which facilitates reversible shape‐locking of the actuator, and thus supports stable scanning by water‐jet actuation. Distal tip of the device has an internal charge‐coupled device camera for inspection.

Results

Experiments demonstrated a 58% increase in the workspace after introduction of the water‐jet and more than three times the load‐locking ability variation. Phantom experiment was also conducted for performance comparison with a traditional endoscope.

Conclusion

By controlling the pressure of supplied water and the inflation of locking balloon, the endoscope achieves a satisfactory workspace and a remarkable shape‐locking ability, demonstrating its potential clinical value in improving the prospects for upper gastrointestinal tract disease screening, especially gastric cancer.
Intracellular and extracellular targets as mechanisms of cancer therapy by nanomaterials in relation to their physicochemical properties
Authors: Andraos Charlene , Gulumian Mary
Published: October 2020

Cancer nanomedicine has evolved in recent years and is only expected to increase due to the ease with which nanomaterials (NMs) may be manipulated to the advantage of the cancer patient. The success of nanomedicine is dependent on the cell death mechanism, which in turn is dependent on the organelle initially targeted. The success of cancer nanomedicine is also dependent on other cellular mechanisms such as the induction of autophagy dysfunction, manipulation of the tumor microenvironment (TME) and secretome or induction of host immune responses. Current cancer phototherapies for example, photothermal‐ or photodynamic therapies as well as radio enhancement also form a major part of cancer nanomedicine. In general, cancer nanomedicine may be grouped into those NMs exhibiting inherent anti‐cancer properties that is, self‐therapeutic NMs (Group 1), NMs leading to localization of phototherapies or radio‐enhancement (Group 2), and NMs as nanocarriers in the absence or presence of external radiation (Group 3). The recent advances of these three groups, together with their advantages and disadvantages as well as their cellular mechanisms and ultimate outcomes are summarized in this review. By exploiting these different intracellular mechanisms involved in initiating cell death pathways, it is possible to synthesize NMs that may have the desirable characteristics to maximize their efficacy in cancer therapy. Therefore, a summary of these important physicochemical characteristics is also presented that need to be considered for optimal cancer cell targeting and initiation of mechanisms that will lead to cancerous cell death.

This article is categorized under:

Therapeutic Approaches and Drug Discovery > Nanomedicine for Oncologic Disease

Toxicology and Regulatory Issues in Nanomedicine > Toxicology of Nanomaterials

Toxicology and Regulatory Issues in Nanomedicine > Regulatory and Policy Issues in Nanomedicine
A Small Remark on Hilbert’s Finitist View of Divisibility and Kanovich-Okada-Scedrov’s Logical Analysis of Real-Time Systems
Authors: Okada Mitsuhiro
Published: October 2020

Hilbert remarked in the introductory part of his most famous finitism address (1925 
[1]) that “[t]he infinite divisibility of a continuum is an operation that is present only in our thought”, which means that no natural event or matter is infinitely divisible in reality. We recall that Scedrov’s group including the author started logical analysis of real time systems with the principle similar to Hilbert’s no-infinite divisibility claim, in 
[2]. The author would like to note some early history of the group’s work on logical analysis of real time system as well as some remark related to Hilbert’s claim of no-infinite divisibility.
One-loop corrections to the primordial tensor spectrum from massless isocurvature fields
Authors: Tan Hai Siong
Published: October 2020

Abstract

We study one-loop corrections to the two-point correlation function of tensor perturbations in primordial cosmology induced by massless spectator matter fields. Using the Schwinger-Keldysh formalism in cosmological perturbation theory, we employ dimensional regularization and cutoff regularization to study the finite quantum corrections at one-loop arising from isocurvature fields of the massless scalar, fermion and abelian gauge field which are freely propagating on the FRW spacetime. For all cases, we find a logarithmic running of the form$$ \frac{C}{q^3}\frac{H^4}{M_p^4} $$Cq3H4Mp4log$$ \left(\frac{H}{\mu}\right) $$HμwhereCis a negative constant related to the beta function,His the Hubble parameter at horizon exit andμis the renormalization scale.
Collaboration Relations in Climate Information Production and Dissemination to Subsistence Farmers in Namibia
Authors: Ofoegbu Chidiebere , New Mark
Published: October 2020

Although climate information can aid farmers’ capacity to adapt to climate change, its accessibility and adoption by subsistence farmers hinge on the collaboration between farmers and climate information providers. This paper examines collaborations among actors in the process of climate information production and dissemination in the Namibian agricultural sector. The aim is to investigate the extent to which subsistence farmers are integrated into the collaboration process and the impact of the collaboration on the nature and accessibility of disseminated information. Key informant interviews and a questionnaire survey were used for data collection. Using network analysis, we estimated the networks’ density, clustering coefficient, and degree centrality. The study found that both the climate information production and dissemination networks have a high overall clustering coefficient (78% and 77%, respectively) suggesting a high rate of collaboration among the actors in the networks. However, the frequency of interactions between the actors in both the information production and dissemination networks and subsistence farmers remains very low. Nearly all surveyed farmers reported that they meet with information providers only once in a year. The effect of this poor interaction is reflected in the poor occurrence of feedback learning, which is needed to optimize channels of information dissemination to subsistence farmers and enhance the robustness of disseminated information. We recommend innovative communication means via mobile phone, promotion of peer-to-peer learning, flexible collaboration relations with more space for feedback from the users of climate information, and more attention to long-term forecasts and their implications for adaptive actions.
A model for the domestication of Panicum miliaceum (common, proso or broomcorn millet) in China
Authors: Stevens Chris J. , Shelach-Lavi Gideon , Zhang Hai , Teng Mingyu , Fuller Dorian Q.
Published: October 2020

This paper outlines a model for the domestication ofPanicum miliaceum(broomcorn millet) in Northern China. Data from 43 archaeological sites indicate a continuous increase in average grain size between 6000 and 3300bc. After this date there is a divergence, with grain size continuing to increase in some populations, while others show no further size increase. The initial increase in grain size is attributed to selection during domestication, while later divergence after 3300bcis interpreted as resulting from post-domestication selection. Measurements of grains from two archaeological populations ofP. ruderale, showed grains were longer in length by 3300bcthan the earliest grains ofP. miliaceum. This suggests this sub-species includes many feral, weedy and/or introgressed forms ofP. miliaceumand therefore is probably not entirely representative of the true wild ancestor. It is argued that changes from shattering to non-shattering are contemporary with increasing grain size and the commencement of cultivation. The window ofP. miliaceumdomestication is therefore likely to lie between 7000 and 3300bc. However, it is probable that a lengthy period of millet harvesting and small-scale management preceded its domestication.
Exploring Baselines for Combining Full Plots into Multiple-plot Stories
Authors: Concepción Eugenio , Gervás Pablo , Méndez Gonzalo
Published: October 2020

Many of the stories at the core of narrative entertainment involve a number of plot lines that combine to give them interest. The present paper sets out to solve the problem of how several different plot lines, each one of them complete in its own sense, can be combined into a single linear sequence that works reasonably well as a plot. Starting from a brief review of how existing storytelling systems address the task, a representation for plots and plot templates is proposed that allows the combination of several subplots into a single-plot line. Four strategies for weaving plots are proposed, two taken from literary studies and two computational baselines, and a formative evaluation of a set of stories produced by these solutions is presented. Finally, open issues, promising avenues of future work and the relation to previous work, are discussed.
Pruning trees in C-fuzzy random forest
Authors: Gadomer Łukasz , Sosnowski Zenon A.
Published: October 2020

Pruning decision trees is the way to decrease their size in order to reduce classification time and improve (or at least maintain) classification accuracy. In this paper, the idea of applying different pruning methods to C-fuzzy decision trees and Cluster–context fuzzy decision trees in C-fuzzy random forest is presented. C-fuzzy random forest is a classifier which we created and we are improving. This solution is based on fuzzy random forest and uses C-fuzzy decision trees or Cluster–context fuzzy decision trees—depending on the variant. Five pruning methods were adjusted to mentioned kind of trees and examined: Reduced Error Pruning (REP), Pessimistic Error Pruning (PEP), Minimum Error Pruning (MEP), Critical Value Pruning (CVP) and Cost-Complexity Pruning. C-fuzzy random forests with unpruned trees and trees constructed using each of these pruning methods were created. The evaluation of created forests was performed on eleven discrete decision class datasets (forest with C-fuzzy decision trees) and two continuous decision class datasets (forest with Cluster–context fuzzy decision trees). The experiments on eleven different discrete decision class datasets and two continuous decision class datasets were performed to evaluate five implemented pruning methods. Our experiments show that pruning trees in C-fuzzy random forest in general reduce computation time and improve classification accuracy. Generalizing, the best classification accuracy improvement was achieved using CVP for discrete decision class problems and REP for continuous decision class datasets, but for each dataset different pruning methods work well. The method which pruned trees the most was PEP and the fastest one was MEP. However, there is no pruning method which fits the best for all datasets—the pruning method should be chosen individually according to the given problem. There are also situations where it is better to remain trees unpruned.