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https://www.readbyqxmd.com/read/28109217/the-hydration-structure-of-carbon-monoxide-by-ab-initio-methods
#1
Ernest Awoonor-Williams, Christopher N Rowley
The solvation of carbon monoxide (CO) in liquid water is important for understanding its toxicological effects and biochemical roles. In this paper, we use ab initio molecular dynamics (AIMD) and CCSD(T)-F12 calculations to assess the accuracy of the Straub and Karplus molecular mechanical (MM) model for CO(aq). The CCSD(T)-F12 CO-H2O potential energy surfaces show that the most stable structure corresponds to water donating a hydrogen bond to the C center. The MM-calculated surface incorrectly predicts that the O atom is a stronger hydrogen bond acceptor than the C atom...
January 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28107782/ultra-low-parasitic-energy-for-post-combustion-co2-capture-realized-in-a-nickel-isonicotinate-mof-with-excellent-moisture-stability
#2
Shyamapada Nandi, Sean P Collins, Debanjan Chakraborty, Debasis Banerjee, Praveen K Thallapally, Tom K Woo, Ramanathan Vaidhyanathan
MOFs have attracted significant attention as solid sorbents in gas separation processes for low-energy post-combustion CO2 capture. The parasitic energy (PE) has been put forward as a holistic parameter that measures how energy efficient (and therefore cost-effective) the CO2 capture process will be using the material. In this work, we present a nickel isonicotinate based ultra-microporous MOF, 1 [Ni-(4PyC)2⦁DMF], that has the lowest PE for post-combustion CO2 capture reported to date. We calculate a PE of 655 kJ/kg CO2, which is lower than that of the best performing material previously reported, Mg-MOF-74...
January 20, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28106251/affinity-capillary-electrophoresis-and-quantum-mechanical-calculations-applied-to-investigation-of-gly-6-antamanide-binding-with-sodium-and-potassium-ions
#3
Sachin Pangavhane, Stanislav Böhm, Emanuel Makrlík, Paolo Ruzza, Václav Kašička
Affinity capillary electrophoresis in a free solution (ACE) and quantum mechanical density functional theory (DFT) have been applied to the investigation of interactions of glycine-6-antamanide ([Gly(6) ]AA), a synthetic derivative of cyclic decapeptide antamanide isolated from the highly poisonous mushroom Amanita phalloides, with sodium or potassium ions in methanol. First, from the dependence of effective electrophoretic mobility of [Gly(6) ]AA on Na(+) or K(+) ions concentration in the background electrolyte (BGE) (methanolic solution of 20 mM chloroacetic acid, 10 mM Tris, pHMeOH 7...
January 20, 2017: Electrophoresis
https://www.readbyqxmd.com/read/28102398/low-temperature-heat-capacity-standard-entropy-standard-enthalpy-and-magnetic-property-a-new-1d-cu-ii-coordination-polymer-incorporating-tetrazole-1-acetic-acid-and-p-nitrobenzoic-acid
#4
Qi Yang, Jing Ge, Xin Liu, Quan Shi, Hongshan Ke, Qing Wei, Gang Xie, Sanping Chen, Shengli Gao
A new 1D Cu(II) coordination polymer, formulated as {[Cu(TZA)(PNA)]·H2O}n (1) (HTZA = tetrazole-1-acetic acid, HPNA = p-nitrobenzoic acid), was synthesized and structurally characterized. Thermogravimetric analysis demonstrated that the main frame of 1 exhibited good thermostability up to 473 K. The non-isothermal kinetics for the first exothermic process of 1 were studied by Kissinger and Ozawa methods. The magnetic study revealed that 1 possessed antiferromagnetic exchange interactions between Cu(II) ions through the carboxyl-bridge...
January 19, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28102375/the-dynamic-binding-of-cholesterol-to-the-multiple-sites-of-c99-as-revealed-by-coarse-grained-and-all-atom-simulations
#5
Cheng-Dong Li, Qin Xu, Ruo-Xu Gu, Jing Qu, Dong-Qing Wei
It is generally believed that the etiology of Alzheimer's disease (AD) is closely related to the amyloid-β polypeptides, produced from γ-secretase cleavage of C99. There is preliminary evidence that cholesterol directly activates γ-secretase cleavage of C99 through mechanisms that have not been understood so far. In this article, coarse-grained (CG) and all-atom (AT) simulations were employed to investigate the association between C99 and cholesterol, which is essential for our understanding of the role of cholesterol in the amyloidogenic pathway...
January 19, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28101902/global-exploration-of-isomers-and-isomerization-channels-on-the-quantum-chemical-potential-energy-surface-of-h3-cno3
#6
Koichi Ohno, Naoki Kishimoto, Takeaki Iwamoto, Hiroko Satoh
Global exploration of isomers and isomerization channels on the quantum chemical potential energy surface (PES) is performed for H3 CNO3 using the Scaled Hypersphere Search-Anharmonic Downward Distortion Following (SHS-ADDF) method. The molecular formula of H3 CNO3 includes functional groups of CH3 , OH, NH2 , COOH, NO, NO2 , and NO3 , which are very important in connection with amino acids and NOx. Geometrical structures and interconversion pathways are disclosed after 18719781 force calculations and 534726 Hessian calculations at the level of B3LYP/6-31G(d)...
January 19, 2017: Journal of Computational Chemistry
https://www.readbyqxmd.com/read/28101704/molecular-cloning-and-gene-protein-expression-of-fat-cd36-from-grass-carp-ctenopharyngodon-idella-and-the-regulation-of-its-expression-by-dietary-energy
#7
Juan Tian, Wei Liu, Weihua Gao, Fan Wu, Lijuan Yu, Xing Lu, Chang-Geng Yang, Ming Jiang, Hua Wen
Fatty acid translocase/cluster of differentiation 36 (FAT/CD36) functions as a membrane long-chain fatty acid transporter in various tissues in land animals. Not much is known about the CD36 molecule in teleost fish. Therefore, we studied CD36 in grass carp (Ctenopharyngodon idella, ciCD36). The full-length complementary DNA sequence of ciCD36 was 1976 bp, with an ORF of 468 amino acids, which had high sequence similarity to the CD36 of common carp. The messenger RNA (mRNA) expression of ciCD36 was high in the intestine, heart, liver, visceral tissue, and brain, but absent in the kidney...
January 18, 2017: Fish Physiology and Biochemistry
https://www.readbyqxmd.com/read/28100236/human-%C3%AE-defensin-2-production-from-s-cerevisiae-using-the-repressible-met17-promoter
#8
Thea S B Møller, Joanna Hay, Malcolm J Saxton, Karen Bunting, Evamaria I Petersen, Søren Kjærulff, Christopher J A Finnis
BACKGROUND: Baker's yeast Saccharomyces cerevisiae is a proven host for the commercial production of recombinant biopharmaceutical proteins. For the manufacture of heterologous proteins with activities deleterious to the host it can be desirable to minimise production during the growth phase and induce production late in the exponential phase. Protein expression by regulated promoter systems offers the possibility of improving productivity in this way by separating the recombinant protein production phase from the yeast growth phase...
January 18, 2017: Microbial Cell Factories
https://www.readbyqxmd.com/read/28100048/unanticipated-stickiness-of-%C3%AE-pinene
#9
Hilary M Chase, Junming Ho, Mary Alice Upshur, Regan J Thomson, Victor S Batista, Franz M Geiger
Hilary M. Chase1#, Junming Ho2#, Mary Alice Upshur1, Regan J. Thomson1, Victor S. Batista3, Franz M. Geiger1* 1Department of Chemistry, Northwestern University, Evanston, IL. 60208, United States; 2 Agency for Science, Technology and Research, Institute of High Performance Computing, 1 Fusionopolis Way #16-16 Connexis North, Singapore 138632; 3Department of Chemistry, Yale University, P.O. Box 208107, New Haven, CT. 06520, United States # These authors contributed equally to this work. *corresponding author: geigerf@chem...
January 19, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28099018/reactive-ni-al-nanocomposites-structural-characteristics-and-activation-energy
#10
Christopher E Shuck, Alexander S Mukasyan
Stochastically structured Ni/Al reactive nanocomposites (RNCs) were prepared using short term high-energy ball milling. Differing milling times were utilized to prepared RNCs with differing internal nanostructures. These internal structures were quantitatively and statistically analyzed by use of serial focused ion beam sectioning coupled with 3D reconstruction techniques. The reaction kinetics were analyzed using the electrothermal explosion technique for each milling condition. It is shown that the effective activation energy (Eef) ranges from 79-137 kJ/mol and is directly related to the surface area contact between the reactants...
January 18, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28098840/comparative-solid-state-stability-of-perindopril-active-substance-vs-pharmaceutical-formulation
#11
Valentina Buda, Minodora Andor, Adriana Ledeti, Ionut Ledeti, Gabriela Vlase, Titus Vlase, Carmen Cristescu, Mirela Voicu, Liana Suciu, Mirela Cleopatra Tomescu
This paper presents the results obtained after studying the thermal stability and decomposition kinetics of perindopril erbumine as a pure active pharmaceutical ingredient as well as a solid pharmaceutical formulation containing the same active pharmaceutical ingredient (API). Since no data were found in the literature regarding the spectroscopic description, thermal behavior, or decomposition kinetics of perindopril, our goal was the evaluation of the compatibility of this antihypertensive agent with the excipients in the tablet under ambient conditions and to study the effect of thermal treatment on the stability of perindopril erbumine...
January 15, 2017: International Journal of Molecular Sciences
https://www.readbyqxmd.com/read/28098765/validation-of-an-online-food-frequency-questionnaire-against-doubly-labelled-water-and-24-h-dietary-recalls-in-pre-school-children
#12
Christine Delisle Nyström, Hanna Henriksson, Christina Alexandrou, Anna Bergström, Stephanie Bonn, Katarina Bälter, Marie Löf
The development of easy-to-use and accurate methods to assess the intake of energy, foods and nutrients in pre-school children is needed. KidMeal-Q is an online food frequency questionnaire developed for the LifeGene prospective cohort study in Sweden. The aims of this study were to compare: (i) energy intake (EI) obtained using KidMeal-Q to total energy expenditure (TEE) measured via doubly labelled water and (ii) the intake of certain foods measured using KidMeal-Q to intakes acquired by means of 24 h dietary recalls in 38 children aged 5...
January 13, 2017: Nutrients
https://www.readbyqxmd.com/read/28098357/partial-purification-characterization-and-thermal-inactivation-kinetics-of-peroxidase-and-polyphenol-oxidase-isolated-from-kalipatti-sapota-manilkara-zapota
#13
Vishwasrao Chandrahas, Chakraborty Snehasis, Ananthanarayan Laxmi
BACKGROUND: The extraction, purification, and characterization of peroxidase (POD) and polyphenol oxidase (PPO) were studied for Kalipatti sapota fruit. The crude enzyme extract was partially purified by ammonium sulfate precipitation followed by BioGel P100 size exclusion and Unosphere Q anion-exchange chromatography. RESULTS: Molecular weights of 20 kDa (POD) and 24 kDa (PPO) were indicated by SDS-PAGE. A single band was observed on SDS-PAGE with a fold purity of 10...
January 18, 2017: Journal of the Science of Food and Agriculture
https://www.readbyqxmd.com/read/28098294/co2-as-a-hydrogen-vector-transition-metal-diamine-catalysts-for-selective-hcooh-dehydrogenation
#14
Cornel Fink, Gábor Laurenczy
The homogeneous catalytic dehydrogenation of formic acid in aqueous solution provides an efficient in situ method for hydrogen production, under mild conditions, and at an adjustable rate. We synthesized a series of catalysts with the chemical formula [(Cp*)M(N-N')Cl] (M = Ir, Rh; Cp* = pentamethylcyclopentadienyl; N-N = bidentate chelating nitrogen donor ligands), which have been proven to be active in selective formic acid decomposition in aqueous media. The scope of the study was to examine the relationship between stability and activity of catalysts for formic acid dehydrogenation versus electronic and steric properties of selected ligands, following a bottom-up approach by increasing the complexity of the N,N'-ligands progressively...
January 18, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28097462/thermally-stable-schiff-base-and-its-metal-complexes-molecular-docking-and-protein-binding-studies
#15
Umran Duru Kamaci, Musa Kamaci, Aysegul Peksel
In this paper, interaction of Schiff base and its metal complexes carrying naphthalene ring in the structure with bovine serum albumin (BSA) were investigated using UV-vis absorption, fluorescence spectroscopies and molecular docking methods. The effect on the binding mechanism and properties of these compounds containing metal-free, iron and copper ions were also investigated. The fluorescence spectroscopy results showed that fluorescence intensity of BSA in the presence of different concentration of ligands was decreased through a static quenching mechanism...
January 18, 2017: Journal of Fluorescence
https://www.readbyqxmd.com/read/28094601/recruiting-newly-referred-lung-cancer-patients-to-a-patient-navigator-intervention-paco-lessons-learnt-from-a-pilot-study
#16
Trille Kristina Kjær, Anders Mellemgaard, Marianne Stensøe Oksen, Bo Andreassen Rix, Randi Karlsen, Christoffer Johansen, Susanne Oksbjerg Dalton
OBJECTIVES: The incidence of and survival from lung cancer are associated with socioeconomic position, and disparities have been observed in both curative and palliative treatment for lung cancer. 'Patient navigation' is valuable in addressing health disparity, with timely treatment and transition to care. We conducted a pilot study to test the feasibility of a patient navigator program (PAtient COach) for newly diagnosed lung cancer. We present the trial, the findings from the pilot study and discuss factors that might have affected recruitment rates...
January 17, 2017: Acta Oncologica
https://www.readbyqxmd.com/read/28092159/probe-decomposition-of-methylammonium-lead-iodide-perovskite-in-n2-and-o2-by-in-situ-infrared-spectroscopy
#17
Xiaozhou Yu, Ying Qin, Qing Peng
Packaging methylammonium lead iodide perovskite (MAPbI3) based solar cells with a controlled gaseous atmosphere, such as N2 or dry air, is a promising solution for its application as outdoor photovoltaics. However, the effect of N2 and O2 on the decomposition chemistry and kinetics of MAPbI3 is not well understood yet. With in-situ Fourier transform infrared spectroscopy measurements, we show that the effective activation energy for the degradation of MAPbI3 in N2 is ~ 120 kJ/mol. The decomposition of MAPbI3 is greatly enhanced when MAPbI3 is exposed to O2...
January 16, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28090809/degradation-kinetics-of-passion-fruit-pectin-in-subcritical-water
#18
Khwanjai Klinchongkon, Pramote Khuwijitjaru, Shuji Adachi
The degradation of passion fruit pectin by subcritical water treatment in a continuous flow-type reactor was investigated in the temperature range of 80-160 °C at a constant pressure of 5 MPa. Changes in the degree of polymerization and reducing end formation were monitored and modeled by applying the Emsley equation and zeroth-order kinetics, respectively. The results showed that both the pectin degradation rate constant and the change in the amount of reducing end were enhanced by temperature, and that the temperature dependence of these parameters obeyed the Arrhenius relationship...
January 16, 2017: Bioscience, Biotechnology, and Biochemistry
https://www.readbyqxmd.com/read/28090766/gas-diffusion-barriers-prepared-by-spatial-atmospheric-pressure-plasma-enhanced-ald
#19
Lukas Hoffmann, Detlef Theirich, Sven Pack, Firat Kocak, Daniel Schlamm, Tim Hasselmann, Henry Fahl, André Räupke, Hassan Gargouri, Thomas Riedl
In this paper we report on aluminum oxide (Al2O3) gas permeation barriers prepared by spatial ALD (SALD) at atmospheric pressure. We compare the growth characteristics and layer properties using trimethylaluminium (TMA) in combination with an Ar/O2 remote atmospheric pressure plasma for different substrate velocities and different temperatures. The resulting Al2O3 films show ultra-low water vapor transmission rates (WVTR) on the order of 10-6 gm-2d-1. In notable contrast, plasma based layers already show good barrier properties at low deposition temperatures (75°C) while water based processes require a growth temperature above 100°C to achieve equally low WVTRs...
January 16, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28089617/validity-of-a-population-specific-bmr-predictive-equation-for-adults-from-an-urban-tropical-setting
#20
Vivian Wahrlich, Tatiana Miliante Teixeira, Luiz Antonio Dos Anjos
BACKGROUND & AIMS: Basal metabolic rate (BMR) is an important physiologic measure in nutrition research. In many instances it is not measured but estimated by predictive equations. The purpose of this study was to compare measured BMR (BMRm) with estimated BMR (BMRe) obtained by different equations. METHODS: A convenient sample of 148 (89 women) 20-60 year-old subjects from the metropolitan area of Rio de Janeiro, Brazil participated in the study. BMRm values were measured by an indirect calorimeter and predicted by different equations (Schofield, Henry and Rees, Mifflin-St...
December 18, 2016: Clinical Nutrition: Official Journal of the European Society of Parenteral and Enteral Nutrition
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