bluuebunny/crossref_metadata_2025_split huggingface dataset:
Updated methods for global locally interpolated estimation of alkalinity, pH, and nitrate
Authors: Carter B. R. , Feely R. A. , Williams N. L. , Dickson A. G. , Fong M. B. , Takeshita Y. 
Published: December 2017

AbstractWe have taken advantage of the release of version 2 of the Global Data Analysis Project data product (Olsen et al. ) to refine the locally interpolated alkalinity regression (LIAR) code for global estimation of total titration alkalinity of seawater (AT), and to extend the method to also produce estimates of nitrate (N) and in situ pH (total scale). The updated MATLAB software and methods are distributed as Supporting Information for this article and referred to as LIAR version 2 (LIARv2), locally interpolated nitrate regression (LINR), and locally interpolated pH regression (LIPHR). Collectively they are referred to as locally interpolated regressions (LIRs). Relative to LIARv1, LIARv2 has an 18% lower average AT estimate root mean squared error (RMSE), improved uncertainty estimates, and fewer regions in which the method has little or no available training data. LIARv2, LINR, and LIPHR produce estimates globally with skill that is comparable to or better than regional alternatives used in their respective regions. LIPHR pH estimates have an optional adjustment to account for ongoing ocean acidification. We have used the improved uncertainty estimates to develop LIR functionality that selects the lowest‐uncertainty estimate from among possible estimates. Current and future versions of LIR software will be available on GitHub at https://github.com/BRCScienceProducts/LIRs.
A Versatile Method to Prepare Protein Nanoclusters for Drug Delivery
Authors: Wang Yupeng , Yan Lesan , He Shasha , Zhou Dongfang , Cheng Yanxiang , Chen Xuesi , Jing Xiabin , Huang Yubin 
Published: December 2017

AbstractNanocarriers based on natural biomaterials such as peptides and proteins have shown great advantages in the field of nanomedicine. However, the complicated preparation process and possible denaturation of proteins may limit their further applications. Herein, a novel method is developed to prepare protein nanocluster drug delivery system based on the self‐aggregated property of proteins under the isoelectric point condition. The crosslinked protein nanoclusters, prepared by adding modified natural crosslinking agent polysaccharide, exhibit excellent stability and autofluorescent property in physiological conditions. Hemoglobin, a model protein, is chosen for preparation of drug‐loaded nanoclusters. The as‐prepared nanoclusters demonstrate a pH‐responsive drug release behavior and can successfully deliver drugs into cancer cells. Moreover, this approach can be extended to various proteins, exemplifying the universal applicability of our new preparation method for protein‐based nanoparticles.
An Alternating Skin–Core Structure in Melt Multi‐Injection‐Molded Polyethylene
Authors: Liu Xianhu , Lian Meng , Pan Yamin , Wang Xin , Zheng Guoqiang , Liu Chuntai , Schubert Dirk W. , Shen Changyu 
Published: December 2017

AbstractShish‐kebab, which is endowed with superior strength and modulus, provides the potential to fabricate self‐reinforced polymer products. However, the injection‐molded product usually exhibits a typical skin–core structure, and the shish‐kebab is only located in an extremely thin shear layer. Therefore, the controlling and tailoring of crystal structures in complex flow field to improve the mechanical properties of the injection‐molded sample are still a great challenge. Herein, for the first time, high‐density polyethylene sample with a novel macroscopic alternating skin–core structure is achieved using a melt multi‐injection molding technique. Results show that, with increasing the amount of melt injection, the layers of skin–core structure increase in the form of arithmetic progression, and therefore the tensile strength of the samples progressively increases due to an increase of shish‐kebab content. This study demonstrates a new approach to achieve multilayer homogeneous materials with excellent tensile strength via macroscopic structural design during the practical molding process.
A novel desmin (DES) indel mutation causes severe atypical cardiomyopathy in combination with atrioventricular block and skeletal myopathy
Authors: Schirmer Ilona , Dieding Mareike , Klauke Bärbel , Brodehl Andreas , Gaertner‐Rommel Anna , Walhorn Volker , Gummert Jan , Schulz Uwe , Paluszkiewicz Lech , Anselmetti Dario , Milting Hendrik 
Published: December 2017

AbstractBackgroundDES mutations cause different cardiac and skeletal myopathies. Most of them are missense mutations.MethodsUsing a next‐generation sequencing cardiac 174 gene panel, we identified a novel heterozygous in‐frame indel mutation (DES‐c.493_520del28insGCGT, p.Q165_A174delinsAS) in a Caucasian patient with cardiomyopathy in combination with atrioventricular block and skeletal myopathy. This indel mutation is located in the coding region of the first exon. Family anamnesis revealed a history of sudden cardiac death. We performed cell transfection experiments and in vitro assembly experiments to prove the pathogenicity of this novel DES indel mutation.ResultsThese experiments revealed a severe filament formation defect of mutant desmin supporting the pathogenicity. In addition, we labeled a skeletal muscle biopsy from the mutation carrier revealing cytoplasmic desmin positive protein aggregates. In summary, we identified and functionally characterized a pathogenic DES indel mutation causing cardiac and skeletal myopathy.ConclusionOur study has relevance for the clinical and genetic interpretation of further DES indel mutations causing cardiac or skeletal myopathies and might be helpful for risk stratification.
Quality of care and patient‐reported outcomes in carpal tunnel syndrome: A prospective observational study
Authors: Nuckols Teryl K. , Conlon Craig , Robbins Michael , Dworsky Michael , Lai Julie , Roth Carol P. , Levitan Barbara , Seabury Seth , Seelam Rachana , Benner Douglas , Asch Steven M. 
Published: December 2017

ABSTRACTIntroduction: Higher quality care for carpal tunnel syndrome (CTS) may be associated with better outcomes. Methods: This prospective observational study recruited adults diagnosed with CTS from 30 occupational health centers, evaluated physicians' adherence to recommended care processes, and assessed results of the Boston Carpal Tunnel Questionnaire (BCTQ) and Short Form Health Survey version 2 (SF‐12v2) at recruitment and at 18 months. Results: Among 343 individuals, receiving better care (80th vs. 20th percentile for adherence) was associated with greater improvements in BCTQ Symptom Severity scores (−0.18, 95% confidence interval [CI] −0.32 to −0.05), BCTQ Functional Status scores (−0.21, 95% CI −0.34 to −0.08), and SF12‐v2 Physical Component scores (1.75, 95% CI 0.33–3.16). Symptoms improved more when physicians assessed and managed activity, patients underwent necessary surgery, and employers adjusted job tasks. Discussion: Efforts should be made to ensure that patients with CTS receive essential care processes including necessary surgery and activity assessment and management. Muscle Nerve 57: 896–904, 2018
Upper bound limit analysis of uplift failure in pressurized sealed rock tunnels
Authors: Perazzelli P. , Anagnostou G. 
Published: December 2017

SummaryThe rock around tunnels used for gas storage is subject to high pressures, reaching 30 MPa in the case of compressed air energy storage. Uplift failure of the overlaying rock mass up to the surface represents the main hazard scenario in such cases. The present paper investigates this problem by using the upper bound theorem of limit analysis assuming a continuum rock mass model obeying the Mohr Coulomb failure criterion with tension cut‐off. Tools of the calculus of variations are used to assess the geometry of the failure surface. The effects of geometrical and geotechnical parameters on uplift pressure are analyzed systematically. Charts are then provided, which enable a quick estimation of the upper bound of uplift pressure across a wide range of geotechnical and geometrical conditions.
Health‐related fitness in very long‐term survivors of childhood cancer: A cross‐sectional study
Authors: Hartman Annelies , Pluijm Saskia M.F. , Wijnen Mark , Neggers Sebastian J.C.M.M. , Clemens Eva , Pieters Rob , van den Heuvel‐Eibrink Marry M. 
Published: December 2017

AbstractBackgroundImpairment of health‐related physical fitness (HRPF) in survivors of acute lymphoblastic leukemia has been shown. However, evidence of impairment in survivors of other pediatric malignancies and possible risk factors is limited.Participants and MethodsHRPF of 17 survivors of pediatric acute myeloid leukemia (AML), 26 survivors of neuroblastoma (NBL), 28 survivors of Wilms tumor (WT) (median age 28.8 [18.8–62.6] years) after a median follow‐up time of 24.5 (6.5–43.6) years, and 74 healthy controls (median age 26.9 [17.9–61.7] years). Risk factors were investigated. Testing included submaximal cardiovascular endurance (6‐Minute Walk Test (6 MWT), flexibility, and muscle strength.ResultsResults are expressed as mean (standard error). Survivors scored significantly lower than controls on the 6 MWT (588 ± 6.1 m vs. controls 611 ± 6.0 m; P = 0.008), on side flexion of the trunk (20.1 ± 0.4 cm vs. controls 22.4 ±0.4 cm; P < 0.001), and on vertical jump (39.7 ± 0.8 cm vs. controls 43.8 ± 0.8 cm; P < 0.001). Survivors of AML had lower scores on the 6 MWT (563 ± 12.4 m) than survivors of NBL (585 ± 9.9 m) and survivors of WT (606 ± 9.6 m), P = 0.046. Being a survivor, higher body mass index (BMI) and no participation in sports were independently associated with lower scores on the 6 MWT.ConclusionSurvivors of NBL, WT, and especially AML have impaired HRPF. Higher BMI and physical inactivity at adult age appeared prominent risk factors for impaired HRPF in these survivors.
Deficiency of ADA2 mimicking autoimmune lymphoproliferative syndrome in the absence of livedo reticularis and vasculitis
Authors: Alsultan Abdulrahman , Basher Enas , Alqanatish Jubran , Mohammed Reem , Alfadhel Majid 
Published: December 2017

AbstractAdenosine deaminase‐2 (ADA2) deficiency (DADA2) is associated with early onset polyarteritis nodosa and vasculopathy. Classic presentation includes livedo reticularis, vasculitis, and stroke. However, the phenotype and disease severity are variable. We present a 5‐year‐old female who presented with features that mimicked autoimmune lymphoproliferative syndrome (ALPS) in the absence of classic features of DADA2. Exome sequencing identified a novel homozygous splicing variant in ADA2 c.882‐2A > G. Patient responded to anti‐ tumor necrosis factor medication and is in complete remission. Hematologists should be aware of various hematological presentations of DADA2, including ALPS‐like disorder, that might lack vasculitis and livedo reticularis to prevent delay in initiating optimal therapy.
The role of a secondary process in polymer crystallization: 4 − Polyethylene revisited
Authors: Hay James N 
Published: December 2017

AbstractIt is suggested that the overlap of primary and secondary crystallization is a cause of the repeated observation of non‐integer n values in polymer crystallization. The possibility that two concurrent crystallization processes occurring during the crystallization of polyethylene may account for anomalous fractional values of the Avrami exponent, of no theoretical significance, is reconsidered using data from the classical paper by Banks et al. (Polymer 4: 61 − 74 (1963)) on the kinetics of crystallization of polyethylene fractions which placed emphasis on evaluating the secondary crystallization stage. In general constant n values in excess of that expected for the crystallization mechanisms can readily be interpreted in terms of the additional crystallinity developed by the secondary process and these values increase commensurate with the rate constant of secondary crystallization. Constant n values close to but below n = 4.0 are interpreted as due to the presence of an induction period present in the presence of homogeneous nucleation. It is not possible to separate the effect of incorporating both an induction period, lowering the value of n, and secondary crystallization, raising the value of n, in the kinetic equation. © 2017 Society of Chemical Industry
Stimuli‐responsive amphiphilic PDMAEMA‐b‐PLMA copolymers and their cationic and zwitterionic analogs
Authors: Chrysostomou Varvara , Pispas Stergios 
Published: December 2017

ABSTRACTIn this work, the synthesis and characterization of novel amphiphilic diblock copolymers of poly(2‐dimethylamino ethyl methacrylate)‐b‐poly(lauryl methacrylate), PDMAEMA‐b‐PLMA, using the reversible addition‐fragmentation chain transfer (RAFT) polymerization technique, are reported. The diblocks were successfully derivatized to cationic and zwitterionic block polyelectrolytes by quaternization and sulfobetainization of the PDMAEMA block, respectively. Furthermore, their molecular and physicochemical characterization was performed by using characterization techniques such as NMR and FTIR, size exclusion chromatography, light scattering techniques, and transmission electron microscopy. The structure of the diblock micelles, their behavior, and properties in aqueous solution were investigated under the effect of pH, temperature, and ionic strength, as PDMAEMA and its derivatives are stimuli‐responsive polymers and exhibit responses to variations of at least one of these physicochemical parameters. These new families of stimuli‐responsive block copolymers respond to changes of their environment giving interesting nanostructures, behavioral motifs, and properties, rendering them useful as nanocarriers for drug delivery and gene therapy. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2018, 56, 598–610
The role of cognitive bias in relation to persistent distress among women diagnosed with breast cancer
Authors: Lam Wendy W.T. , Ng Danielle , Wong Sarah , Lee Tatia M.C. , Kwong Ava , Fielding Richard 
Published: December 2017

AbstractObjectiveTo examine if bias in attention to and interpretation of cancer‐related stimuli differentiates women with persistent psychological distress from those with low/transient distress following breast cancer.MethodsOne‐hundred forty women classified in a prior longitudinal study as having low (n = 73) or persistent high (n = 67) distress completed 2 modified dot‐probe tasks assessing attention bias and an ambiguous cues task assessing interpretation bias toward cancer‐related vs neutral information. Psychological distress was assessed using the Hospital Anxiety Depression Scale. Four‐way repeated analysis of variance was adopted.ResultsParticipants with persistent high distress from the original study who continued to report high Hospital Anxiety Depression Scale scores (≥8) on recruitment into the present study comprised the persistent distress group (ie, 31 reporting high anxiety and 30 reporting high depression scores). Persistent distress and low distress groups did not differ in attentional bias toward negative‐stimuli or cancer‐related information, but a significant time‐course effect in attentional bias toward negative‐stimuli or cancer‐related information was observed, with women in the persistent distress group showing a significant bias away from negative‐stimuli or cancer‐related information under supraliminal conditions. There was a borderline difference in interpretation bias scores between low anxiety and chronic anxiety groups (P = .065), with correlation suggesting a significant positive association (r = 0.20, P = .019).ConclusionWomen with persistent distress may adopt avoidance strategies to cope with breast cancer. Moreover, women reporting persistent anxiety may have a tendency to negatively interpret ambiguous information, leading to illness preoccupation. These findings offer critical insight for clinicians to develop tailored interventions to help women with persistent psychological distress.
Contribution of buried distal amino acid residues in horse liver alcohol dehydrogenase to structure and catalysis
Authors: Shanmuganatham Karthik K. , Wallace Rachel S. , Ting‐I Lee Ann , Plapp Bryce V. 
Published: December 2017

AbstractThe dynamics of enzyme catalysis range from the slow time scale (∼ms) for substrate binding and conformational changes to the fast time (∼ps) scale for reorganization of substrates in the chemical step. The contribution of global dynamics to catalysis by alcohol dehydrogenase was tested by substituting five different, conserved amino acid residues that are distal from the active site and located in the hinge region for the conformational change or in hydrophobic clusters. X‐ray crystallography shows that the structures for the G173A, V197I, I220 (V, L, or F), V222I, and F322L enzymes complexed with NAD+and an analogue of benzyl alcohol are almost identical, except for small perturbations at the sites of substitution. The enzymes have very similar kinetic constants for the oxidation of benzyl alcohol and reduction of benzaldehyde as compared to the wild‐type enzyme, and the rates of conformational changes are not altered. Less conservative substitutions of these amino acid residues, such as G173(V, E, K, or R), V197(G, S, or T), I220(G, S, T, or N), and V222(G, S, or T) produced unstable or poorly expressed proteins, indicating that the residues are critical for global stability. The enzyme scaffold accommodates conservative substitutions of distal residues, and there is no evidence that fast, global dynamics significantly affect the rate constants for hydride transfers. In contrast, other studies show that proximal residues significantly participate in catalysis.
Nuclear magnetic resonance‐based determination of dioxygen binding sites in protein cavities
Authors: Kitahara Ryo , Sakuraba Shun , Kameda Tomoshi , Okuda Sanshiro , Xue Mengjun , Mulder Frans A.A. 
Published: December 2017

AbstractThe location and ligand accessibility of internal cavities in cysteine‐free wild‐type T4 lysozyme was investigated using O2 gas‐pressure NMR spectroscopy and molecular dynamics (MD) simulation. Upon increasing the concentration of dissolved O2 in solvent to 8.9 mM, O2‐induced paramagnetic relaxation enhancements (PREs) to the backbone amide and side chain methyl protons were observed, specifically around two cavities in the C‐terminal domain. To determine the number of O2 binding sites and their atomic coordinates from the 1/r6 distance dependence of the PREs, we established an analytical procedure using Akaike's Information Criterion, in combination with a grid‐search. Two O2‐accessible sites were identified in internal cavities: One site was consistent with the xenon‐binding site in the protein in crystal, and the other site was established to be a novel ligand‐binding site. MD simulations performed at 10 and 100 mM O2 revealed dioxygen ingress and egress as well as rotational and translational motions of O2 in the cavities. It is therefore suggested that conformational fluctuations within the ground‐state ensemble transiently develop channels for O2 association with the internal protein cavities.
The Y137H mutation in the cytochrome P450 FgCYP51B protein confers reduced sensitivity to tebuconazole in Fusarium graminearum
Authors: Qian Hengwei , Du Juan , Chi Mengyu , Sun Xiaomei , Liang Wenxing , Huang Jinguang , Li Baodu 
Published: December 2017

AbstractBACKGROUNDFusarium graminearum is the main pathogen of Fusarium head blight (FHB), a worldwide plant disease and one of the most significant wheat diseases in China. Demethylation inhibitor (DMI) fungicides, such as tebuconazole (TEC), are widely used to control FHB, but long‐term use leads to low efficacy against FHB. Earlier studies showed that DMI resistance is associated with the fungal sterol 14α‐demethylase (cytochrome P450 CYP51) gene, and that point mutations in the CYP51 gene are the primary mechanism of resistance to DMI fungicides. The aims of this study were to clarify the molecular mechanisms of resistance to TEC and identify the binding sites on the FgCYP51B protein.RESULTSSite‐directed mutagenesis was used to change the FgCYP51B gene of wild‐type strain PH‐1 from tyrosine to histidine at residue 137 (Y137H) to generate a mutant transformant, which was confirmed to be resistant to TEC compared with the parental strains. A three‐dimensional FgCYP51B model was constructed, and molecular docking simulation studies were conducted to identify the optimum binding mode with TEC. The wild‐type FgCYP51B protein displayed stronger affinity to TEC than that of the mutated FgCYP51B in the molecular docking analysis.CONCLUSIONThese results indicate that a Tyr137 amino acid mutation in the cytochrome P450 FgCYP51B could lead to resistance to TEC and that Y137 forms part of the tebuconazole‐binding pocket. © 2017 Society of Chemical Industry
Quantum mechanical DFT elucidation of CO2 catalytic conversion mechanisms: Three examples
Authors: Mazzone Gloria , Marino Tiziana , Piazzetta Paolo , Ponte Fortuna , Prejanò Mario , Sicilia Emilia , Toscano Marirosa 
Published: December 2017

AbstractComputational modeling has a key role in the field of catalysis. Involved intermediates, as reactions should be fast, are difficult to intercept and computational investigations represent a good tool for the elucidation of reaction mechanisms, whose knowledge can be indispensable for the optimization of existing catalysts and the design of new ones. In this perspective, three illustrative examples, from our recent work in the field of homogeneous and enzymatic catalysis, of catalytic processes addressed to convert carbon dioxide into high added value compounds are discussed. For all three systems, quantum mechanical density functional theory calculations have been carried out to describe the corresponding potential energy surfaces, although different computational procedures have been used according to the size of the studied systems. The reported outcomes show as quantum chemical methodologies allow to examine different mechanistic proposals, at structural and energetic levels, discarding unviable mechanistic alternatives, and proposing pathways consistent with available experimental data.
Dispersion corrected interaction of polar and nonpolar fluids confined within carbon nanotubes: Density functional theoretical analysis using Grimme's D3 scheme
Authors: Sahu Pooja , Ali Sk. Musharaf 
Published: December 2017

AbstractThe structural and flow characteristics of fluids within carbon nanotube (CNT) is dictated by the interaction of fluid molecules within the nanocavity of CNT. Therefore, in the present study, dispersion corrected density functional theory has been used to investigate the structure and interaction of polar and nonpolar molecules within CNT. The present study shows that there is profound effect on the interaction due to dispersion. The interaction energy of the confined water was found to be reduced with increasing distance of the water molecule from the wall of the CNT. The water is preferentially adsorbed over methane due to stronger interaction with CNT over methane. Further, water is preferentially adsorbed over methanol molecule when interaction is calculated without dispersion but after inclusion of dispersion interaction, the calculated results show that the methanol–CNT interaction is stronger than that of water molecule and hence preferentially adsorbed within the CNT as revealed from MD simulation. The present calculation reveals that that the effect of CNT confinement on the IR spectra of the single file water is quite considerable compared to the IR spectra of tetrahedral bulk water cluster. Therefore, the present results might be useful for the separation of polar molecule from nonpolar molecule during fabrication of CNT‐based filter and purification system.