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https://www.readbyqxmd.com/read/27914354/3d-qsar-predictions-for-%C3%AE-cyclodextrin-binding-constants-using-quantum-mechanically-based-descriptors
#1
Lukas Linden, Kai-Uwe Goss, Satoshi Endo
Binding of organic chemicals to α-cyclodextrin (αCD) is a typical example for host-guest complexation that is influenced by the 3D-structure of both the binding site (host) and the solute (guest). Prediction of the binding constant is challenging and requires a successful representation of the binding site-solute interactions in the 3D-space. In this study, we tested if a 3D quantitative structure activity relationship (3D-QSAR) model with quantum mechanically based local sigma profiles (LSPs) derived from the COSMOsar3D method is capable of predicting αCD binding constants from the most recent literature and how the model performs in comparison to a standard comparative molecular field analysis and to a reference 2D-QSAR...
November 30, 2016: Chemosphere
https://www.readbyqxmd.com/read/27914350/phosphorus-flows-in-a-peri-urban-region-with-intensive-food-production-a-case-study
#2
S Bittman, S C Sheppard, D Poon, D E Hunt
Excess phosphorus (P) in peri-urban regions is an emerging issue, whereas there is global depletion of quality mined supplies of P. The flow of P across the landscape leading to regional surpluses and deficits is not well understood. We computed a regional P budget with internal P flows in a fairly discreet peri-urban region (Lower Fraser Valley, BC) with closely juxtaposed agricultural and non-agricultural urban ecosystems, in order to clarify the relationship between food production, food consumption and other activities involving use of P (e...
November 30, 2016: Journal of Environmental Management
https://www.readbyqxmd.com/read/27914349/effects-of-clay-minerals-hydroxides-and-timing-of-dissolved-organic-matter-addition-on-the-competitive-sorption-of-copper-nickel-and-zinc-a-column-experiment
#3
Yasser Refaey, Boris Jansen, John R Parsons, Pim de Voogt, Simone Bagnis, Adriaan Markus, Abdel-Hamid El-Shater, Abdel-Aziz El-Haddad, Karsten Kalbitz
Infiltration of heavy metal (HM) polluted wastewater can seriously compromise soil and groundwater quality. Interactions between mineral soil components (e.g. clay minerals) and dissolved organic matter (DOM) play a crucial role in determining HM mobility in soils. In this study, the influence of the timing of addition of DOM, i.e. concurrent with or prior to HMs, on HM mobility was explored in a set of continuous flow column experiments using well defined natural soil samples amended with goethite, birnessite and/or smectite...
November 30, 2016: Journal of Environmental Management
https://www.readbyqxmd.com/read/27914344/evaluation-of-thymus-vulgaris-plant-extract-as-an-eco-friendly-corrosion-inhibitor-for-stainless-steel-304-in-acidic-solution-by-means-of-electrochemical-impedance-spectroscopy-electrochemical-noise-analysis-and-density-functional-theory
#4
A Ehsani, M G Mahjani, M Hosseini, R Safari, R Moshrefi, H Mohammad Shiri
Inhibition performance of Thymus vulgaris plant leaves extract (thyme) as environmentally friendly (green) inhibitor for the corrosion protection of stainless steel (SS) type 304 in 1.0molL(-1) HCl solution was studied by potentiodynamic polarization, electrochemical impedance (EIS) and electrochemical noise measurements (EN) techniques. The EN data were analyzed with FFT technique to make the spectral power density plots. The calculations were performed by MATLAB 2014a software. Geometry optimization and calculation of the structural and electronic properties of the molecular system of inhibitor have been carried out using UB3LYP/6-311++G(∗∗) level...
November 16, 2016: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/27914341/single-crystalline-titanium-dioxide-hollow-tetragonal-nanocones-with-large-exposed-101-facets-for-excellent-photocatalysis
#5
Zhengcui Wu, Yejing Xue, Zexian Zou, Xia Wang, Feng Gao
Crystal facet engineering and surface modification of semiconductor have become important strategies to improve photocatalytic activity by optimizing surface charge carrier separation/transfer and extending solar spectrum utilization. In this work, we report anatase single-crystalline TiO2 hollow tetragonal nanocones with large exposed (101) facets by a facile liquid-phase interfacial synthetic strategy, using the hydrolysis of tetrabutyltitanate with adscititious water in the organic solvent of cyclohexane and a capping agent of 1, 6-hexanediamine...
November 23, 2016: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/27914333/nano-zinc-oxide-incorporated-graphene-oxide-nanocellulose-composite-for-the-adsorption-and-photo-catalytic-degradation-of-ciprofloxacin-hydrochloride-from-aqueous-solutions
#6
T S Anirudhan, J R Deepa
Purpose of this study is to report the synthetic procedure of a novel photo catalyst, nano zinc oxide incorporated graphene oxide/nanocellulose (ZnO-GO/NC) for the effective adsorption and subsequent photo degradation of ciprofloxacin (CF), an antibiotic widely used in the poultry. Self cleaning property in cellulose was achieved by introducing a nano zinc oxide incorporated graphene oxide into nanocellulose (NC) matrix. By incorporating nano zinc oxide (ZnO) in graphene oxide (GO), band gap could be tuned to 2...
November 17, 2016: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/27914330/synergistic-effect-of-p-n-heterojunction-supporting-and-zeolite-nanoparticles-in-enhanced-photocatalytic-activity-of-nio-and-sno2
#7
Hadis Derikvandi, Alireza Nezamzadeh-Ejhieh
Increased photocatalytic activity of NiO and SnO2 was achieved by coupling and supporting of them onto clinoptilolite nanoparticles (NC) via calcination of Ni(II)-Sn(IV) - exchanged NC in photocatalytic degradation of metronidazole (MZ) aqueous solution. XRD, XRF, FTIR, SEM, X-ray mapping, DRS, TEM, BET Cyclic voltammetry and electrochemical impedance spectroscopy techniques (EIS) were used for characterization of samples. Red shift occurred in bang gap energies of the coupled semiconductors with respect to monocomponent one...
November 21, 2016: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/27914328/synthesis-and-stability-of-ir-820-and-fitc-doped-silica-nanoparticles
#8
Atul V Thorat, Tandra Ghoshal, Lan Chen, Justin D Holmes, Michael A Morris
Fluorescent silica nanoparticles (NPs) have potential in biomedical applications as diagnostics and traceable drug delivery agents. In this study, we have synthesized fluorescent dye grafted silica NPs in two step process. First, a stable method to synthesize various sizes of silica NPs ranging from 20 to 52, 95, 210 and 410nm have been successfully demonstrated. Secondly, as-synthesized silica NPs are readily grafted with some fluorescent dyes like IR-820 and fluorescein isothiocyanate (FITC) dyes by simple impregnation method...
November 15, 2016: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/27914327/solution-processable-exfoliation-and-photoelectric-properties-of-two-dimensional-layered-mos2-photoelectrodes
#9
Qiyi Zhao, Yaohui Guo, Yixuan Zhou, Xianding Yan, Xinlong Xu
MoS2 based photoelectrodes with different thickness have been fabricated by liquid phase exfoliation and vacuum filtration method. Absorption spectra clearly demonstrated two splitting absorption peaks due to the spin-orbit coupling and first principle calculation also indicate the spin-orbit coupling effect. These results combined with the SEM and TEM measurement suggests that the randomly stacked MoS2 films can maintain the properties of few-layered materials with good quality. As a proof-of-principle applications, photoelectrochemical experiments of MoS2 based photoelectrodes manifests that these MoS2 films are one kind of reversible and stable optoelectronic materials with tunable microampere photocurrent as the change of film thickness...
November 16, 2016: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/27914326/molecular-interactions-in-high-conductive-gel-electrolytes-based-on-low-molecular-weight-gelator
#10
Michał Bielejewski, Andrzej Łapiński, Oleg Demchuk
Organic ionic gel (OIG) electrolytes, also known as gel electrolytes or ionogels are one example of modern functional materials with the potential to use in wide range of electrochemical applications. The functionality of OIGs arises from the thermally reversible solidification of electrolytes or ionic liquids and their superior ionic conductivity. To understand and to predict the properties of these systems it is important to get the knowledge about the interactions on molecular level between the solid gelator matrix and the electrolyte solution...
November 16, 2016: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/27914290/the-interaction-of-surfactants-with-plastic-and-copper-plumbing-materials-during-decontamination
#11
Karen S Casteloes, Gamini P Mendis, Holly K Avins, John A Howarter, Andrew J Whelton
The study goal was to examine the effectiveness of surfactants to decontaminate plastic and copper potable water plumbing components. Several common potable water pipe and gasket plastics were examined as well as Alconox(®) detergent, Dawn(®) soap, and MAGIT-DG 100 surfactants. Results showed that the MAGIT-DG 100 solutions permeated all plastics within 3days, effectively compromising tensile strength (-82%), physical dimension (+43% volume, +45% weight), and oxidative resistance (-15%). A variety of MAGIT-DG 100 solution compounds permeated plastic samples, not just the declared major ingredient...
November 25, 2016: Journal of Hazardous Materials
https://www.readbyqxmd.com/read/27914283/binding-pattern-of-intermediate-udp-4-keto-xylose-to-human-udp-xylose-synthase-synthesis-and-std-nmr-of-model-keto-saccharides
#12
Claudia Puchner, Thomas Eixelsberger, Bernd Nidetzky, Lothar Brecker
Human UDP-xylose synthase (hUXS1) exclusively converts UDP-glucuronic acid to UDP-xylose via intermediate UDP-4-keto-xylose (UDP-Xyl-4O). Synthesis of model compounds like methyl-4-keto-xylose (Me-Xyl-4O) is reported to investigate the binding pattern thereof to hUXS1. Hence, selective oxidation of the desired hydroxyl function required employment of protecting group chemistry. Solution behavior of synthesized keto-saccharides was studied without enzyme via (1)H and (13)C NMR spectroscopy with respect to existent forms in deuterated potassium phosphate buffer...
November 5, 2016: Carbohydrate Research
https://www.readbyqxmd.com/read/27914278/fdstools-a-software-package-for-analysis-of-massively-parallel-sequencing-data-with-the-ability-to-recognise-and-correct-str-stutter-and-other-pcr-or-sequencing-noise
#13
Jerry Hoogenboom, Kristiaan J van der Gaag, Rick H de Leeuw, Titia Sijen, Peter de Knijff, Jeroen F J Laros
Massively parallel sequencing (MPS) is on the advent of a broad scale application in forensic research and casework. The improved capabilities to analyse evidentiary traces representing unbalanced mixtures is often mentioned as one of the major advantages of this technique. However, most of the available software packages that analyse forensic short tandem repeat (STR) sequencing data are not well suited for high throughput analysis of such mixed traces. The largest challenge is the presence of stutter artefacts in STR amplifications, which are not readily discerned from minor contributions...
November 27, 2016: Forensic Science International. Genetics
https://www.readbyqxmd.com/read/27914267/intein-mediated-site-specific-synthesis-of-tumor-targeting-protein-delivery-system-turning-peg-dilemma-into-prodrug-like-feature
#14
Yingzhi Chen, Meng Zhang, Hongyue Jin, Yisi Tang, Huiyuan Wang, Qin Xu, Yaping Li, Feng Li, Yongzhuo Huang
Poor tumor-targeted and cytoplasmic delivery is a bottleneck for protein toxin-based cancer therapy. Ideally, a protein toxin drug should remain stealthy in circulation for prolonged half-life and reduced side toxicity, but turn activated at tumor. PEGylation is a solution to achieve the first goal, but creates a hurdle for the second because PEG rejects interaction between the drugs and tumor cells therein. Such PEG dilemma is an unsolved problem in protein delivery. Herein proposed is a concept of turning PEG dilemma into prodrug-like feature...
November 27, 2016: Biomaterials
https://www.readbyqxmd.com/read/27914259/city-scale-analysis-of-water-related-energy-identifies-more-cost-effective-solutions
#15
Ka Leung Lam, Steven J Kenway, Paul A Lant
Energy and greenhouse gas management in urban water systems typically focus on optimising within the direct system boundary of water utilities that covers the centralised water supply and wastewater treatment systems, despite a greater energy influence by the water end use. This work develops a cost curve of water-related energy management options from a city perspective for a hypothetical Australian city. It is compared with that from the water utility perspective. The curves are based on 18 water-related energy management options that have been implemented or evaluated in Australia...
November 26, 2016: Water Research
https://www.readbyqxmd.com/read/27914257/photosensitized-degradation-of-acetaminophen-in-natural-organic-matter-solutions-the-role-of-triplet-states-and-oxygen
#16
Yanyun Li, Yanheng Pan, Lushi Lian, Shuwen Yan, Weihua Song, Xin Yang
The photolysis of acetaminophen, a widely used pharmaceutical, in simulated natural organic matter solutions was investigated. The triplet states of natural organic matter ((3)NOM*) were found to play the dominant role in its photodegradation, while the contributions from hydroxyl radicals and singlet oxygen were negligible. Dissolved oxygen (DO) plays a dual role. From anaerobic to microaerobic (0.5 mg/L DO) conditions, the degradation rate of acetaminophen increased by 4-fold. That suggests the involvement of DO in reactions with the degradation intermediates...
November 22, 2016: Water Research
https://www.readbyqxmd.com/read/27914253/protein-conjugation-with-pamam-nanoparticles-microscopic-and-thermodynamic-analysis
#17
P Chanphai, E Froehlich, J S Mandeville, H A Tajmir-Riahi
PAMAM dendrimers form strong protein conjugates that are used in drug delivery systems. We report the thermodynamic and binding analysis of polyamidoamine (PAMAM-G4) conjugation with human serum albumin (HSA), bovine serum albumin (BSA) and milk beta-lactoglobulin (b-LG) in aqueous solution at physiological pH. Hydrophobicity played a major role in PAMAM-protein interactions with more hydrophobic b-LG forming stronger polymer-protein conjugates. Thermodynamic parameters showed PAMAM-protein bindings occur via hydrophobic and H-bonding contacts for b-LG, while van der waals and H-bonding interactions prevail in HSA and BSA-polymer conjugates...
November 27, 2016: Colloids and Surfaces. B, Biointerfaces
https://www.readbyqxmd.com/read/27914177/virtual-touch-tissue-imaging-and-quantification-in-the-evaluation-of-thyroid-nodules
#18
Hang Zhou, Xian-Li Zhou, Hui-Xiong Xu, Dan-Dan Li, Bo-Ji Liu, Yi-Feng Zhang, Jun-Mei Xu, Xiao-Wan Bo, Xiao-Long Li, Le-Hang Guo, Shen Qu
OBJECTIVES: To investigate the diagnostic performance of a 2-dimensional shear wave elastographic technique (Virtual Touch tissue imaging and quantification [VTIQ]; Siemens Medical Solutions, Mountain View, CA) for predicting thyroid malignancy. METHODS: A total of 302 thyroid nodules underwent conventional sonography and VTIQ before fine-needle aspiration examination or surgery. Compared with histopathologic or cytologic results in combination with follow-up, the diagnostic performance of various shear wave speed (SWS) indices (minimum [SWSmin ], maximum [SWSmax ], and mean [SWSmean ]) on VTIQ as well as conventional sonographic features for predicting thyroid malignancy was evaluated in all of the nodules...
December 3, 2016: Journal of Ultrasound in Medicine: Official Journal of the American Institute of Ultrasound in Medicine
https://www.readbyqxmd.com/read/27914081/negative-staining-and-transmission-electron-microscopy-of-bacterial-surface-structures
#19
Matthias Mörgelin
Negative staining is an essential and versatile staining technique in transmission electron microscopy that can be employed for visualizing bacterial cell morphology, size, and surface architecture at high resolution. Bacteria are usually transferred by passive electrostatic adsorption from suspensions in physiological saline onto suitable hydrophilic support films on electron microscopic grids. There they are contrasted, or "stained," by heavy metal ions in solution such as tungsten, uranyl, molybdate, or vanadate compounds...
2017: Methods in Molecular Biology
https://www.readbyqxmd.com/read/27914056/parallel-computational-protein-design
#20
Yichao Zhou, Bruce R Donald, Jianyang Zeng
Computational structure-based protein design (CSPD) is an important problem in computational biology, which aims to design or improve a prescribed protein function based on a protein structure template. It provides a practical tool for real-world protein engineering applications. A popular CSPD method that guarantees to find the global minimum energy solution (GMEC) is to combine both dead-end elimination (DEE) and A* tree search algorithms. However, in this framework, the A* search algorithm can run in exponential time in the worst case, which may become the computation bottleneck of large-scale computational protein design process...
2017: Methods in Molecular Biology
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