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Laura Hermosilla, Marcos Caroli Rezende, Vanderlei Gageiro Machado, Rafaela I Stock
The cationic halochromism and thermohalochromism of four phenolate dyes conjugated with aryl moieties substituted with one or two nitro groups were investigated in the presence of organic (tetra-n-butylammonium bromide and benzyltriethylammonium chloride) and inorganic (sodium perchlorate) salts, in hydrogen-bond donating (water, 1-propanol, 1-butanol and 2-propanol) and hydrogen-bond accepting (acetonitrile and dimethylsulfoxide) solvents. Although a positive halochromic response was observed in water for tetraalkylammonium salts, their thermohalochromic behavior was negligible...
October 17, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Mattia Riccardo Monaco, Daniele Fazzi, Nobuya Tsuji, Markus Leutzsch, Saihu Liao, Walter Thiel, Benjamin List
The heterodimerizing self-assembly between a phosphoric acid catalyst and a carboxylic acid has recently been established as a new activation mode in Brønsted acid catalysis. In this article, we present a comprehensive mechanistic investigation on this activation principle, which eventually led to its elucidation. Detailed studies are reported, including computational investigations on the supramolecular heterodimer, kinetic studies on the catalytic cycle, and a thorough analysis of transition states by DFT calculations for the rationalization of the catalyst structure-selectivity relationship...
October 25, 2016: Journal of the American Chemical Society
Heebeom Koo, Sei Kwang Hahn, Seok Hyun Yun
We demonstrate a chemically-detachable cell-glue system based on linkers containing disulfide bonds as well as functional groups for metabolic glycoengineering and bioorthogonal click chemistry. Azide groups are generated on the cell surface by metabolic glycoengineering, and they are futher modified into tetrazine (Tz) or trans-cyclooctene (TCO) using rationally-designed crosslinkers. When the Tz-modified and TCO-modified cells are mixed together, cell gluing between these two cell groups is established by Tz-TCO click chemistry...
October 25, 2016: Bioconjugate Chemistry
Sarah Trainer, Tonya Benjamin
AIMS: To explicate the processes by which a patient's choice to undergo bariatric surgery is made to feel like a medical necessity, to explore the ways widespread societal stigmatization of weight and bariatric surgery shapes patient and provider discourse about surgery and to discuss patient rationalizations of the choice to have surgery. BACKGROUND: Severe obesity is currently highly stigmatized. Bariatric surgery has become an increasingly used option for individuals seeking to lose drastic amounts of weight...
October 25, 2016: Journal of Advanced Nursing
Susanna Wallerstedt
Medical and scientific assessments as the basis for prioritization and resource allocation for new drug treatment - experiences from five years of systematic workIn this study, the process for introduction of new drug treatment in Region Västra Götaland (second largest region in Sweden encompassing 1.6 million inhabitants, 17% of all inhabitants in Sweden) is described. A working group, consisting of persons with relevant expertise and declared conflicts of interest, contributes with medical and scientific assessments as the basis for prioritization and resource allocation...
October 18, 2016: Läkartidningen
M Moschini, F Soria, A Briganti, S F Shariat
BACKGROUND: Surgical treatment of the primary tumor in patients with metastatic prostate cancer (mPCa) is gaining traction. We discuss the biological rational and the existing literature on this approach. METHODS: We reviewed the literature regarding surgical management of advanced and mPCa disease. RESULTS: Surgical removal of the primary tumor despite metastases is becoming a standard in an increasing number of malignancies. Basic science data support the use of surgical removal of the prostate in metastatic PCa...
October 25, 2016: Prostate Cancer and Prostatic Diseases
Zohar A Arnon, Andreas Vitalis, Aviad Levin, Thomas C T Michaels, Amedeo Caflisch, Tuomas P J Knowles, Lihi Adler-Abramovich, Ehud Gazit
The dynamic nature of supramolecular polymers has a key role in their organization. Yet, the manipulation of their dimensions and polarity remains a challenge. Here, the minimalistic diphenylalanine building block was applied to demonstrate control of nano-assemblies growth and shrinkage using microfluidics. To fine-tune differential local environments, peptide nanotubes were confined by micron-scale pillars and subjected to monomer flows of various saturation levels to control assembly and disassembly. The small-volume device allows the rapid adjustment of conditions within the system...
October 25, 2016: Nature Communications
Guoqing Pan, Shujin Sun, Wen Zhang, Ruobing Zhao, Wenguo Cui, Fan He, Lixin Huang, Shih-Hui Lee, Kenneth J Shea, Qin Shi, Huilin Yang
Specific cell adhesion and osteogenicity are both crucial factors for the long-term success of titanium implants. In this work, two mussel-derived bioactive peptides were designed to one-step dual-biofunctionalization of titanium implants via robust catechol/TiO2 coordinative interactions. The highly biomimetic peptides capped with integrin-targeted sequence or osteogenic growth sequence could efficiently improve the biocompatibilities of titanium implants and endow the implants with abilities to induce specific cell adhesion and enhanced osteogenicity...
October 25, 2016: Journal of the American Chemical Society
Mariete B Moreira, Camila F N Da Silva, Rafaela B P Pesci, Victor M Deflon, Sofia Nikolaou
We synthesized and characterized a series of oxo-centered carbonyl-triruthenium complexes with the general formula [Ru3O(CH3COO)6(L)2(CO)], where L = 2,6-dimethylpyrazine (dmpz) (1), isonicotinamide (adpy) (2), 4-acetylpyridine (acpy) (3), 3-methylpyridine (3-pic) (4), 4-methylpyridine (4-pic) (5), 4-tert-butylpyridine (4-tbpy) (6), 4-(dimethyl)aminopyridine (dmap) (7), or 4-aminopyridine (ampy) (8); we also investigated the photoreactivity of these complexes. Single-crystal X-ray diffraction helped to elucidate the structures of 1·H2O, 7·C2H4Cl2, and 8...
October 25, 2016: Dalton Transactions: An International Journal of Inorganic Chemistry
Garold Murdachaew, Gilbert M Nathanson, R Benny Gerber, Lauri Halonen
Deprotonation of organic acids at aqueous surfaces has important implications in atmospheric chemistry and other disciplines, yet it is not well-characterized or understood. This article explores the interactions of formic acid (FA), including ionization, in collisions at the air-water interface. Ab initio molecular dynamics simulations with dispersion-corrected density functional theory were used. The 8-50 picosecond duration trajectories all resulted in the adsorption of FA within the interfacial region, with no scattering, absorption into the bulk or desorption into the vapor...
October 25, 2016: Physical Chemistry Chemical Physics: PCCP
Sujay Ray, Arundhati Banerjee
Thiosulphate oxidation (an essential mechanism) serves to maintain the global sulphur cycle. Earlier experimental and computational studies dealt with environmental thiosulphate oxidation but none dealt with thiosulphate oxidation from deep ocean belts. Wet-laboratory experimental research shows that epsilon-proteobacteria Sulfurimonas denitrificans possess sox (sulphur-oxidizing) operon and perform thiosulphate oxidation efficiently underneath the oceans. From this specific sox operon, SoxCD complex recycles the thiosulphate-bound SoxY from SoxYZ complex to balance the environmental sulphur cycle...
2016: Journal of Biophysics
Eric Vigneault, Khaly Mbodji, Marc-Étienne Beaudet, Philippe Després, Marie-Claude Lavallée, André-Guy Martin, William Foster, Sylviane Aubin, Luc Beaulieu
PURPOSE: To compare biochemical failure free survival (BFFS) of patients with small and large prostate glands treated with external beam radiation therapy (EBRT) and HDR (high dose rate) brachytherapy boost. MATERIALS AND METHODS: Between 2002 and 2012, 548 patients were treated with EBRT followed by HDR boost. The effect of covariates and prostate volume on biochemical failure was analyzed by survival analysis and Cox regression model. RESULTS: The median follow-up and age were not different between the two groups...
October 21, 2016: Radiotherapy and Oncology: Journal of the European Society for Therapeutic Radiology and Oncology
Paweł Kościelniak, Marcin Wieczorek
An original focus on univariate calibration as an experimental process of quantitative analysis is presented. A novel classification system is introduced against the background of the present situation concerning nomenclature of calibration methods. Namely, it has been revealed that four methods well-known in analytical chemistry: the conventional method, the internal standard method, the indirect method and the dilution method, can be split into those carried out in both the interpolative and the extrapolative mode...
November 9, 2016: Analytica Chimica Acta
Joseph Y Ting, Anne Synnes, Ashley Roberts, Akhil Deshpandey, Kimberly Dow, Eugene W Yoon, Kyong-Soon Lee, Simon Dobson, Shoo K Lee, Prakesh S Shah
Importance: Excessive antibiotic use has been associated with altered bacterial colonization and may result in antibiotic resistance, fungemia, necrotizing enterocolitis (NEC), and mortality. Exploring the association between antibiotic exposure and neonatal outcomes other than infection-related morbidities may provide insight on the importance of rational antibiotic use, especially in the setting of culture-negative neonatal sepsis. Objective: To evaluate the trend of antibiotic use among all hospitalized very low-birth-weight (VLBW) infants across Canada and the association between antibiotic use rates (AURs) and mortality and morbidity among neonates without culture-proven sepsis or NEC...
October 24, 2016: JAMA Pediatrics
Peter R Wiecha, Arnaud Arbouet, Christian Girard, Aurélie Lecestre, Guilhem Larrieu, Vincent Paillard
The rational design of photonic nanostructures consists of anticipating their optical response from systematic variations of simple models. This strategy, however, has limited success when multiple objectives are simultaneously targeted, because it requires demanding computational schemes. To this end, evolutionary algorithms can drive the morphology of a nano-object towards an optimum through several cycles of selection, mutation and cross-over, mimicking the process of natural selection. Here, we present a numerical technique that can allow the design of photonic nanostructures with optical properties optimized along several arbitrary objectives...
October 24, 2016: Nature Nanotechnology
Heinrich Krobath, Tao Chen, Hue Sun Chan
Volumetric properties of proteins bear directly on their biological functions in hyperbaric environments and are useful in general as a biophysical probe. To gain insight into conformation-dependent protein volume, we developed an implicit-solvent atomic chain model that transparently embodies two physical origins of volume. First, a fundamental geometric term capturing the van der Waals volume of the protein and the particulate, finite-size nature of the water molecules, modeled together by the volume encased by the protein's molecular surface...
October 24, 2016: Biochemistry
Bentian Zhang, Gao Cheng, Wenjin Ye, Xiaoying Zheng, Hengfa Liu, Ming Sun, Lin Yu, Yuying Zheng, Xiaoling Cheng
Hierarchically structured materials have special properties and possess potential in applications in the catalytic and electrochemical fields. Herein, two kinds of hierarchical core-shell nanostructures, lavender-like α-MnO2@α-MnO2 and balsam pear-like α-MnO2@γ-MnO2, were prepared by a facile room-temperature method using α-MnO2 nanowires as a backbone under acidic and alkaline conditions, respectively. When being used as a catalyst for dimethyl ether combustion, α-MnO2@γ-MnO2 exhibited a better performance than α-MnO2@α-MnO2 (T10 = 171 vs...
October 24, 2016: Dalton Transactions: An International Journal of Inorganic Chemistry
Vishvanath Tiwari
Enzymes catalyze various biochemical functions with high efficiency and specificity. In vitro design of the enzyme leads to novel bioactivity in this natural biomolecule that give answers of some vital questions like crucial residues in binding with substrate, molecular evolution, cofactor specificity etc. Enzyme engineering technology involves directed evolution, rational designing, semi-rational designing, and structure-based designing using chemical modifications. Similarly, combined computational and in vitro evolution approaches together help in artificial designing of novel bioactivity in the natural enzyme...
2016: Frontiers in Chemistry
Hao Zhang, Xintao Wu
Metal-organic complexes (MOCs) as promising candidates for directly visual X-ray detection at room temperature are rare and discovered unexpectedly, even though every crystalline material needs X-ray diffraction studies. Here, we report a rational strategy of mimicking host-guest system for developing high-sensitive X-ray-induced photochromic materials. Two resulting calix-like metal-organic complexes (cMOC-1 and cMOC-2) were prepared by encapsulating the electron-capturing "guest" into the cavity of calix-like electron-donating "host...
April 2016: Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
Jie Wang, Haijing Shen, Xiaoxia Hu, Yan Li, Zhihao Li, Jinfan Xu, Xiufeng Song, Haibo Zeng, Quan Yuan
For the water remediation techniques based on adsorption, the long-standing contradictories between selectivity and multiple adsorbability, as well as between affinity and recyclability, have put it on weak defense amid more and more severe environment crisis. Here, a pollutant-targeting hydrogel scavenger is reported for water remediation with both high selectivity and multiple adsorbability for several pollutants, and with strong affinity and good recyclability through rationally integrating the advantages of multiple functional materials...
March 2016: Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
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