bluuebunny/crossref_metadata_2025_split huggingface dataset:
Techno‐economic and greenhouse gas analyses of lignin valorization to eugenol and phenolic products in integrated ethanol biorefineries
Authors: Martinez‐Hernandez Elias , Cui Xinguang , Scown Corinne D. , Amezcua‐Allieri Myriam A. , Aburto Jorge , Simmons Blake A. 
Published: March 2019

AbstractThis work presents techno‐economic and greenhouse gas (GHG) analyses of an ethanol biorefinery integrating lignin conversion into eugenol and other phenolics. Catalytic hydrogenolysis assisted by isopropanol (IPA) is used to convert the lignin recovered after ionic liquid (IL) pretreatment, saccharification, and fermentation. This process was compared to a biorefinery using lignin for energy generation and simulated in SuperPro Designer. Spatial analysis was performed to determine biorefinery locations and capacities in a Mexican state with potential for lignocellulosic biomass, including corn stover, sorghum stubble, and Jatropha fruit shells. Relative to the base case, diverting 50% of lignin to phenolics decreased the ethanol cost of production significantly due to the high market value of the co‐products. The minimum ethanol selling price (MESP) for this case was $2.02 gal−1. The resulting cradle‐to‐gate GHG footprint of bioethanol was 21 g CO2‐eq MJ−1, a 78% reduction with respect to gasoline when system expansion is used for allocation. Using market value‐based allocation resulted in 82% GHG reduction. Analysis of scenarios showed that a biorefinery processing 3000 t day−1 biomass and diverting 80% of lignin to phenolics can potentially yield an MESP lower than $1.5 gal−1. To achieve this, research should target a reduction in IL input by 30% and IPA input by 40%, together with more energy‐efficient separation processes. The reduction in IL and IPA can be achieved by decreasing their loading rates and increasing recycling. Sensitivity analysis showed that, for biomass prices higher than $45 t−1, biorefinery capacities must exceed 5000 t d−1 biomass input. © 2019 Society of Chemical Industry and John Wiley & Sons, Ltd
Development of a Korean‐specific virtual population for physiologically based pharmacokinetic modelling and simulation
Authors: Kim Yun , Hatley Oliver , Rhee Su‐jin , Yi Sojeong , Lee Hyun A. , Yoon Sumin , Chung Jae‐Yong , Yu Kyung‐Sang , Lee Howard 
Published: March 2019

AbstractPhysiologically based pharmacokinetic (PBPK) modelling and simulation is a useful tool in predicting the PK profiles of a drug, assessing the effects of covariates such as demographics, ethnicity, genetic polymorphisms and disease status on the PK, and evaluating the potential of drug–drug interactions. We developed a Korean‐specific virtual population for the SimCYP® Simulator (version 15 used) and evaluated the population's predictive performance using six substrate drugs (midazolam, S‐warfarin, metoprolol, omeprazole, lorazepam and rosuvastatin) of five major drug metabolizing enzymes (DMEs) and two transporters. Forty‐three parameters including the proportion of phenotypes in DMEs and transporters were incorporated into the Korean‐specific virtual population. The simulated concentration–time profiles in Koreans were overlapped with most of the observed concentrations for the selected substrate drugs with a < 2‐fold difference in clearance. Furthermore, we found some drug models within the SimCYP® library can be improved, e.g., the minor allele frequency of ABCG2 and the fraction metabolized by UGT2B15 should be incorporated for rosuvastatin and lorazepam, respectively. The Korean‐specific population can be used to evaluate the impact of ethnicity on the PKs of a drug, particularly in various stages of drug development.
Baseline findings of the population-based, randomized, multifaceted Danish cardiovascular screening trial (DANCAVAS) of men aged 65–74 years
Authors: Lindholt J S , Rasmussen L M , Søgaard R , Lambrechtsen J , Steffensen F H , Frost L , Egstrup K , Urbonaviciene G , Busk M , Olsen M H , Hallas J , Diederichsen A C 
Published: March 2019

Abstract

Background
The challenge of managing age-related diseases is increasing; routine checks by the general practitioner do not reduce cardiovascular mortality. The aim here was to reduce cardiovascular mortality by advanced population-based cardiovascular screening. The present article reports the organization of the study, the acceptability of the screening offer, and the relevance of multifaceted screening for prevention and management of cardiovascular disease.

Methods
Danish men aged 65–74 years were invited randomly (1 : 2) to a cardiovascular screening examination using low-dose non-contrast CT, ankle and brachial BP measurements, and blood tests.

Results
In all, 16 768 of 47 322 men aged 65–74 years were invited and 10 471 attended (uptake 62·4 per cent). Of these, 3481 (33·2 per cent) had a coronary artery calcium score above 400 units. Thoracic aortic aneurysm was diagnosed in the ascending aorta (diameter 45 mm or greater) in 468 men (4·5 per cent), in the arch (at least 40 mm) in 48 (0·5 per cent) and in the descending aorta (35 mm or more) in 233 (2·2 per cent). Abdominal aortic aneurysm (at least 30 mm) and iliac aneurysm (20 mm or greater) were diagnosed in 533 (5·1 per cent) and 239 (2·3 per cent) men respectively. Peripheral artery disease was diagnosed in 1147 men (11·0 per cent), potentially uncontrolled hypertension (at least 160/100 mmHg) in 835 (8·0 per cent), previously unknown atrial fibrillation confirmed by ECG in 50 (0·5 per cent), previously unknown diabetes mellitus in 180 (1·7 per cent) and isolated severe hyperlipidaemia in 48 men (0·5 per cent).
In all, 4387 men (41·9 per cent), excluding those with potentially uncontrolled hypertension, were referred for additional cardiovascular prevention. Of these, 3712 (35·5 per cent of all screened men, but 84·6 per cent of those referred) consented and were started on medication.

Conclusion
Multifaceted cardiovascular screening is feasible and may optimize cardiovascular disease prevention in men aged 65–74 years. Uptake is lower than in aortic aneurysm screening.
Randomized clinical trial of liposomal bupivacaine transverse abdominis plane block versus intrathecal analgesia in colorectal surgery
Authors: Colibaseanu D T , Osagiede O , Merchea A , Ball C T , Bojaxhi E , Panchamia J K , Jacob A K , Kelley S R , Naessens J M , Larson D W 
Published: March 2019

Abstract

Background
Transverse abdominis plane (TAP) block is considered an effective alternative to neuraxial analgesia for abdominal surgery. However, limited evidence supports its use over traditional analgesic modalities in colorectal surgery. This study compared the analgesic efficacy of liposomal bupivacaine TAP block with intrathecal (IT) opioid administration in a multicentre RCT.

Methods
Patients undergoing elective small bowel or colorectal resection were randomized to receive TAP block or a single injection of IT analgesia with hydromorphone. Patients were assessed at 4, 8, 16, 24 and 48 h after surgery. Primary outcomes were mean pain scores and morphine milligram equivalents (MMEs) administered within 48 h after surgery. Secondary outcomes included duration of hospital stay, incidence of postoperative ileus and use of intravenous patient-controlled analgesia.

Results
In total, 209 patients were recruited and 200 completed the trial (TAP 102, IT 98). The TAP group had a 1·6-point greater mean pain score than the IT group at 4 h after surgery, and this difference lasted for 16 h after operation. The TAP group received more MMEs within the first 24 h after surgery than the IT group (median difference in MMEs 10·0, 95 per cent c.i. 3·0 to 20·5). There were no differences in MME use at 24 and 48 h, or with respect to secondary outcomes.

Conclusion
IT opioid administration provided better immediate postoperative pain control than TAP block. Both modalities resulted in low pain scores in patients undergoing elective colorectal surgery and should be considered in multimodal postoperative analgesic plans. Registration number: NCT02356198 ( http://www.clinicaltrials.gov).
Plagiarism or not? investigation of Turnitin®‐detected similarity hits in biology laboratory reports
Authors: Bertram Gallant Tricia , Picciotto Madeleine , Bozinovic Goran , Tour Ella 
Published: March 2019

AbstractIn undergraduate biology laboratory courses, laboratory reports can be a useful tool for teaching scientific writing, integration of source material, and information literacy; however, these teaching objectives are at times undermined by students' plagiarism. Laboratory instructors often use similarity‐matching software to detect plagiarism in laboratory reports, yet similarity hits detected with such software remain poorly characterized. In the upper division molecular biology laboratory course described here, Turnitin® routinely detected dozens of similarity hits in laboratory reports. To determine whether this abundance of similarity hits was indicative of widespread plagiarism, we analyzed similarity hits detected in 255 laboratory reports written by 135 students. Only a small minority of Turnitin® similarity matches were problematic, but over half of the laboratory reports contained at least one problem with incorporation of scientific sources (e.g., laboratory manual and scientific articles). We identified four common types of such writing problems: patchwriting, technical parroting, copying, and falsification of sources. In 18% of the laboratory reports, we detected an alarmingly superficial use of primary literature. Most of the source incorporation problems did not rise to the level of plagiarism. As a result of this study, we recommend changes in scientific writing instruction and a transition to laboratories providing more authentic research experiences. © 2019 International Union of Biochemistry and Molecular Biology, 47(4):370–379, 2019.
Incorporating a Monofluoroalkene into the Backbones of Short Peptides: Evaluating the Impact on Local Hydrophobicity
Authors: Drouin Myriam , Laxio Arenas José , Paquin Jean‐François 
Published: March 2019

AbstractThe local hydrophobicity of an amino acid residue in a peptide sequence can be determined by measuring the hydrophobicity index (φ0) by reversed‐phase (RP) HPLC. Herein, the impact on the local hydrophobicity of the replacement of an amide by a monofluoroalkene unit in short peptides is discussed. Monofluoroalkene‐containing dipeptides and tripeptides were synthesized, as well as their natural parent compounds, and the hydrophobicity indexes of these short peptides and peptidomimetics were determined. Comparison between the natural parent peptides and their alkene‐containing analogues was made, and the dependence of the peptidomimetic analogues’ behaviour on the pH and the solvent was studied. It was found that the presence of a monofluoroalkene unit enhanced a peptide's hydrophobicity.
Human Macrophage Galactose‐Type Lectin (MGL) Recognizes the Outer Core of Escherichia coli Lipooligosaccharide
Authors: Maalej Meriem , Forgione Rosa Ester , Marchetti Roberta , Bulteau François , Thépaut Michel , Lanzetta Rosa , Laguri Cedric , Simorre Jean‐Pierre , Fieschi Franck , Molinaro Antonio , Silipo Alba 
Published: March 2019

AbstractCarbohydrate–lectin interactions intervene in and mediate most biological processes, including a crucial modulation of immune responses to pathogens. Despite growing interest in investigating the association between host receptor lectins and exogenous glycan ligands, the molecular mechanisms underlying bacterial recognition by human lectins are still not fully understood. Herein, a novel molecular interaction between the human macrophage galactose‐type lectin (MGL) and the lipooligosaccharide (LOS) of Escherichia coli strain R1 is described. Saturation transfer difference NMR spectroscopy analysis, supported by computational studies, demonstrated that MGL bound to the purified deacylated LOSR1 mainly through recognition of its outer core and established crucial interactions with the terminal Galα(1,2)Gal epitope. These results assess the ability of MGL to recognise glycan moieties exposed on Gram‐negative bacterial surfaces.
Design of an Ultrafast G Protein Switch Based on a Mouse Melanopsin Variant
Authors: Tennigkeit Stefan Alexander , Karapinar Raziye , Rudack Till , Dreier Max‐Aylmer , Althoff Philipp , Eickelbeck Dennis , Surdin Tatjana , Grömmke Michelle , Mark Melanie D. , Spoida Katharina , Lübben Mathias , Höweler Udo , Herlitze Stefan , Gerwert Klaus 
Published: March 2019

AbstractThe primary goal of optogenetics is the light‐controlled noninvasive and specific manipulation of various cellular processes. Herein, we present a hybrid strategy for targeted protein engineering combining computational techniques with electrophysiological and UV/visible spectroscopic experiments. We validated our concept for channelrhodopsin‐2 and applied it to modify the less‐well‐studied vertebrate opsin melanopsin. Melanopsin is a promising optogenetic tool that functions as a selective molecular light switch for G protein‐coupled receptor pathways. Thus, we constructed a model of the melanopsin Gq protein complex and predicted an absorption maximum shift of the Y211F variant. This variant displays a narrow blue‐shifted action spectrum and twofold faster deactivation kinetics compared to wild‐type melanopsin on G protein‐coupled inward rectifying K+ (GIRK) channels in HEK293 cells. Furthermore, we verified the in vivo activity and optogenetic potential for the variant in mice. Thus, we propose that our developed concept will be generally applicable to designing optogenetic tools.
Coronary artery disease and reasonably incomplete coronary revascularization in high‐risk patients undergoing transcatheter aortic valve implantation
Authors: Saia Francesco , Palmerini Tullio , Compagnone Miriam , Battistini Paola , Moretti Carolina , Taglieri Nevio , Marcelli Chiara , Bruno Antonio G. , Ghetti Gabriele , Corsini Anna , Bacchi Reggiani Maria‐Letizia , Marrozzini Cinzia , Rapezzi Claudio 
Published: March 2019

AbstractObjectivesTo evaluate the long‐term impact of coronary artery disease (CAD) and heart team‐guided incomplete coronary revascularization in patients undergoing transcatheter aortic valve implantation (TAVI).BackgroundRevascularization strategy of CAD diagnosed with routine coronary angiography before TAVI is uncertain.MethodsFive hundred and forty consecutive TAVI patients were classified as having CAD or normal coronary arteries (no‐CAD). Within the CAD group, patients were further classified as those with complete (CR) versus incomplete revascularization (IR). Revascularization strategy was guided by the Heart Team following an algorithm largely based on current guidelines. Main outcome of interest was the incidence of 5‐year cardiovascular (CV) death.ResultsPrevalence of CAD was 53.9%. CAD patients showed significantly lower left ventricular ejection fraction (LVEF: 55.8 ± 13.4% CAD vs. 61.4% ± 12.1 no‐CAD, p < .0001), lower gradients, and larger ventricular volumes in comparison with the no‐CAD group. Within the CAD group, 138 patients (47.4%) received CR and 153 (52.6%) IR. In‐hospital mortality was 3.9%, without significant difference between groups (4.0% no‐CAD vs. 3.8% CAD, p = .88; 2.9% CR vs. 4.6% IR, p = .45). Median follow‐up was 57.8 months. Five‐year survival free from CV death was 79.6% in the CAD versus 77.9% in the no‐CAD group (p = .98), and 84.3% in the CR versus 74.3% in the IR groups (p = .25). These results were confirmed excluding patients with previous revascularization. At multivariable analyses, presentation with acute coronary syndrome (ACS) was significantly associated with 5‐year CV death.ConclusionsCAD is frequent in patients undergoing TAVI but portends an adverse prognosis only when presenting with ACS. Heart‐team directed complete or reasonably incomplete revascularization was associated with comparable outcomes.
Elaborate Tuning in Ligand Makes a Big Difference in Catalytic Performance: Bulky Nickel Catalysts for (Co)polymerization of Ethylene with Promising Vinyl Polar Monomers
Authors: Zhang Yanping , Mu Hongliang , Wang Xuling , Pan Li , Li Yuesheng 
Published: March 2019

AbstractTo reveal effect of electronic or steric modification of phosphino‐phenolate nickel complex for preparing optimized catalysts, we take elaborated studies on structure‐performance relationship by finely modifying substituents on ortho‐phenoxy position or phosphorus moiety of this catalyst. It reveals that these newly synthesized complexes are thermally robust, and exhibits very high activity (up to 107 g molNi−1 h−1) in ethylene polymerization even at 120 °C. Associated with stoichiometric experiments, experimental results prove that nickel complexes bearing electron‐withdrawing substituents on ortho‐phenoxy position or electron‐donating substituents on phosphorus atom show higher activity than contrastive catalysts toward ethylene polymerization and ethylene–methyl acrylate (MA) copolymerization. Among these catalysts, 3 g bearing a strong electron‐withdrawing substituent on ortho‐phenoxy position exhibits the highest activity, and produces copolymers with the highest molecular weight and analogous MA incorporation. Various challenging polar vinyl monomers, like polyethylene glycol monomethyl ether acrylate, can be efficiently copolymerized with ethylene.
In Situ Hydrogenation of CO2 by Al/Fe and Zn/Cu Alloy Catalysts under Mild Conditions
Authors: Sun Yufan , Hu Hanjun , Wang Yutian , Gao Jia , Tang Yang , Wan Pingyu , Hu Qing , Lv Jianjun , Zhang Tianshu , Yang Xiao Jin 
Published: March 2019

AbstractThe development of efficient metal catalysts for in situ hydrogenation of CO2 in water under mild conditions has gained considerable attention. Three Al alloys (Al/Fe, Al/Fe/Cu, Al/Cu) and three Zn/Cu alloys for in situ hydrogenation of CO2 in aqueous bicarbonate solutions were investigated. Hydrogen was generated by reaction of Al, Fe, and Zn in the alloys with water. In situ hydrogenation of CO2 was likely to be catalyzed by intermetallic compounds and generated metal oxides. Al alloys catalyzed the hydrogenation to methane while Zn/Cu alloys produced CO and formic acid. Zn/Cu5 possessed the highest catalytic activity, which was attributed to the CuZn5 crystal planes in the alloys. Insights are provided into the importance of compositions and structures of alloys for the selectivity for in situ hydrogenation of CO2 in aqueous bicarbonate solutions.
Influence of the Nature of Boron‐Doped Diamond Anodes on the Dehydrogenative Phenol‐Phenol Cross‐Coupling
Authors: Gleede Barbara , Yamamoto Takashi , Nakahara Kenshin , Botz Alexander , Graßl Tobias , Neuber Rieke , Matthée Thorsten , Einaga Yasuaki , Schuhmann Wolfgang , Waldvogel Siegfried R. 
Published: March 2019

AbstractBoron‐doped diamond (BDD) represents a powerful and innovative electrode material. In particular, in combination with fluorinated solvents such as 1,1,1,3,3,3‐hexafluoro‐2‐propanol (HFIP), the system exhibits the largest known electrochemical window of approximately 5 V in protic media. Furthermore, the anodic treatment allows the direct formation of oxyl radicals, which are known to exhibit specific reactivity. The electrochemical dehydrogenative phenol‐phenol cross‐coupling is a versatile and useful transformation to non‐symmetric biphenols. This electro‐organic conversion can be divided into two regimes: initial oxidation at the anode and the electrolyte‐controlled follow‐up reaction. This work intends to provide an answer about the influence of BDD electrodes on oxidation reactions in electrosynthesis. Depending on the electro‐organic transformation, the support material of BDD, its boron content, and its fabrication method have a significant influence on the electrosynthetic efficiency.
Lubricin on Platinum Electrodes: A Low‐Impedance Protein‐Resistant Surface Towards Biomedical Implantation
Authors: Silva Saimon M. , Quigley Anita F. , Kapsa Robert M. I. , Greene George W. , Moulton Simon E. 
Published: March 2019

AbstractBiofouling on surfaces compromises the function of biomedical devices whose function involves contact with biological fluids. In the context of electrochemical devices, proteins are attracted to the surface via coaction of various forces (hydrogen bond, hydrophobic effect, and other polar interactions) and protein interaction with the surface can significantly alter the surface chemistry. In response to this issue, we have developed an efficient anti‐biofouling surface that employs a glycoprotein, lubricin (LUB), and which generates low impedance layers compatible with electrochemical applications. Herein, we investigate how different LUB densities on platinum (Pt) electrodes affect the surface electrochemistry and its ability to prevent nonspecific adsorption of protein to the surface. Surfaces with higher densities of LUB were more resistant to protein adsorption. The LUB modified Pt electrodes were challenged in artificial perilymph (AP) media under passive and electrically stimulated conditions over 7‐day periods throughout which the LUB layer retained its anti‐biofouling and surface coating stability.
Effect of Li+ and Mg2+ on the Electrochemical Decomposition of the Ionic Liquid 1‐Butyl‐1‐ methylpyrrolidinium bis(trifluoromethanesulfonyl)imide and Related Electrolytes
Authors: Alwast Dorothea , Schnaidt Johannes , Hancock Kurtus , Yetis Gülsah , Behm R. Jürgen 
Published: March 2019

AbstractWe investigated the decomposition of 1‐butyl‐1‐methylpyrrolidinium bis(trifluoromethanesulfonyl)imide (BMP‐TFSI) based electrolytes on Au and glassy carbon (GC) in the absence and presence of Li(TFSI) and Mg(TFSI)2. Detecting the volatile reaction products via differential electrochemical mass spectrometry (DEMS) measurements allowed us to gain insight into the decomposition mechanisms. In neat ionic liquid (IL) and on Au electrodes both ions are decomposed at reductive potentials. The TFSI− anion mainly decomposes by releasing CF3, while for the BMP+ cation ring opening and scission of either the methyl or the butyl side chain occur in parallel. At oxidative potentials the decomposition of the anion is the predominant process. Changing to the GC electrode increases the fraction of TFSI− decomposition products at both cathodic and anodic potentials. The addition of Li+ largely hinders the formation of volatile BMP‐TFSI decomposition. In contrast, addition of Mg2+ promotes the TFSI− decomposition at the expense of the BMP+ decomposition.
Formation of XPhos‐Ligated Palladium(0) Complexes and Reactivity in Oxidative Additions
Authors: Wagschal Simon , Perego Luca Alessandro , Simon Alexandre , Franco‐Espejo Aida , Tocqueville Chanelle , Albaneze‐Walker Jennifer , Jutand Anny , Grimaud Laurence 
Published: March 2019

AbstractUnderstanding the nature of the intermediate species operating within a palladium catalytic cycle is crucial for developing efficient cross‐coupling reactions. Even though the XPhos/Pd(OAc)2 catalytic system has found numerous applications, the nature of the active catalytic species remains elusive. A Pd0 complex ligated to XPhos has been detected and characterized in situ for the first time using cyclic voltammetry and NMR techniques. In the presence of XPhos, Pd(OAc)2 initially associates with the ligand to form a complex in solution, which has been characterized as PdII(OAc)2(XPhos). This PdII center is then reduced to the Pd0(XPhos)2 species by an intramolecular process. This study also sheds light on the formation of PdI–PdI dimers. Finally, a kinetic study probes a dissociative mechanism for the oxidative addition with aryl halides involving Pd0(XPhos) as the reactive species in equilibrium with the unreactive Pd0(XPhos)2. Remarkably, the reportedly poorly reactive PhCl reacts at room temperature in the oxidative addition, which confirms the crucial role of the XPhos ligand in the activation of aryl chlorides.