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https://www.readbyqxmd.com/read/28933853/exchange-hole-dipole-dispersion-model-for-accurate-energy-ranking-in-molecular-crystal-structure-prediction-ii-non-planar-molecules
#1
Sarah R Whittleton, Alberto Otero-de-la-Roza, Erin R Johnson
The crystal structure prediction (CSP) of a given compound from its molecular diagram is a fundamental challenge in computational chemistry with implications in relevant technological fields. A key component of CSP is the method to calculate the lattice energy of a crystal, which allows the ranking of candidate structures. This work is the second part of our investigation to assess the potential of the exchange-hole dipole moment dispersion (XDM) model for crystal structure prediction. In this article, we study the relatively large, non-planar, mostly flexible molecules in the first five blind tests held by the Cambridge Crystallographic Data Centre...
September 21, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28933839/flexible-and-comprehensive-implementation-of-md-pmm-approach-in-a-general-and-robust-code
#2
Oliver Carrillo-Parramon, Sara Del Galdo, Massimiliano Aschi, Giordano Mancini, Andrea Amadei, Vincenzo Barone
The Perturbed Matrix Method (PMM) approach to be used in combination with Molecular Dynamics (MD) trajectories (MD-PMM) has been recoded from scratch, improved in several aspects, and implemented in the Gaussian suite of programs for allowing user friendly and yet flexible tool to estimate quantum chemistry observables in complex systems in condensed phases. Particular attention has been devoted to a description of rigid and flexible quantum centers together with powerful essential dynamics and clustering approaches...
September 21, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28932976/aquatic-environmental-assessment-of-lake-balaton-in-the-light-of-physical-chemical-water-parameters
#3
Vitkor Sebestyén, József Németh, Tatjana Juzsakova, Endre Domokos, Zsófia Kovács, Ákos Rédey
One of the issues of the Hungarian Water Management Strategy is the improvement and upgrading of the water of Lake Balaton. The Water Framework Directive (WFD) specifies and sets forth the achievement of the good ecological status. However, the assessment of the water quality of the lake as a complex system requires a comprehensive monitoring and evaluation procedure. Measurements were carried out around the Lake Balaton at ten different locations/sites and 13 physical-chemical parameters were monitored at each measurement site...
September 20, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/28931970/toward-a-versatile-toolbox-for-cucurbit-n-uril-based-supramolecular-hydrogel-networks-through-in-situ-polymerization
#4
Ji Liu, Cindy Soo Yun Tan, Yang Lan, Oren A Scherman
The success of exploiting cucurbit[n]uril (CB[n])-based molecular recognition in self-assembled systems has sparked a tremendous interest in polymer and materials chemistry. In this study, polymerization in the presence of host-guest complexes is applied as a modular synthetic approach toward a diverse set of CB[8]-based supramolecular hydrogels with desirable properties, such as mechanical strength, toughness, energy dissipation, self-healing, and shear-thinning. A range of vinyl monomers, including acrylamide-, acrylate-, and imidazolium-based hydrophilic monomers, could be easily incorporated as the polymer backbones, leading to a library of CB[8] hydrogel networks...
September 15, 2017: Journal of Polymer Science. Part A, Polymer Chemistry
https://www.readbyqxmd.com/read/28930459/interfacial-insights-into-a-carbon-capture-system-co2-uptake-to-an-aqueous-monoethanolamine-surface
#5
Laura E McWilliams, Nicholas Valley, Nina Vincent, Geraldine L Richmond
Monoethanolamine (MEA) is a benchmark scrubber for CO2 gas emissions reductions. Preliminary studies have indicated surface monoethanolamine could influence the greater chemistry of CO2 uptake. MEA is known to be surface active and orients at aqueous surfaces such that its nitrogen lone pair electrons are pointing toward the gas phase. This MEA orientation has the potential to facilitate CO2 surface chemistry, however a thorough description of the chemistry at play during this important carbon capture reaction is lacking...
September 20, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28929673/-advances-in-studies-on-chemical-compositions-of-atractylodes-lancea-and-their-biological-activities
#6
REVIEW
Ai-Ping Deng, Ying Li, Zhi-Tao Wu, Tan Liu, Li-Ping Kang, Tie-Gui Nan, Zhi-Lai Zhan, Lan-Ping Guo
This article mainly summarises the results of the chemical compositions and its pharmacological activities of Atractylodes Radix. The chemistry components isolated from Atractylodes Radix are mainly sesquiterpenoids, enediynes, triterpenoids, aromatic glycosides, and etc. Pharmacological results showed that Atractylodes Radix has inhibition of gastric acid secretion, promoting gastrointestinal movement and gastric emptying, hpyerglycemic, antibacterial, anti-inflammatory, cardiovascular protection and nervous system activity, etc...
November 2016: Zhongguo Zhong Yao za Zhi, Zhongguo Zhongyao Zazhi, China Journal of Chinese Materia Medica
https://www.readbyqxmd.com/read/28929206/adaptive-management-of-environmental-flows-using-irrigation-infrastructure-to-deliver-environmental-benefits-during-a-large-hypoxic-blackwater-event-in-the-southern-murray-darling-basin-australia
#7
Robyn J Watts, R Keller Kopf, Nicole McCasker, Julia A Howitt, John Conallin, Ian Wooden, Lee Baumgartner
Widespread flooding in south-eastern Australia in 2010 resulted in a hypoxic (low dissolved oxygen, DO) blackwater (high dissolved carbon) event affecting 1800 kilometres of the Murray-Darling Basin. There was concern that prolonged low DO would result in death of aquatic biota. Australian federal and state governments and local stakeholders collaborated to create refuge areas by releasing water with higher DO from irrigation canals via regulating structures (known as 'irrigation canal escapes') into rivers in the Edward-Wakool system...
September 19, 2017: Environmental Management
https://www.readbyqxmd.com/read/28929133/assembling-oppositely-charged-lock-and-key-responsive-colloids-a-mesoscale-analog-of-adaptive-chemistry
#8
Adriana M Mihut, Björn Stenqvist, Mikael Lund, Peter Schurtenberger, Jérôme J Crassous
We have seen a considerable effort in colloid sciences to copy Nature's successful strategies to fabricate complex functional structures through self-assembly. This includes attempts to design colloidal building blocks and their intermolecular interactions, such as creating the colloidal analogs of directional molecular interactions, molecular recognition, host-guest systems, and specific binding. We show that we can use oppositely charged thermoresponsive particles with complementary shapes, such as spherical and bowl-shaped particles, to implement an externally controllable lock-and-key self-assembly mechanism...
September 2017: Science Advances
https://www.readbyqxmd.com/read/28927524/genotoxicity-of-metal-based-engineered-nanoparticles-in-aquatic-organisms-a-review
#9
REVIEW
N Mahaye, M Thwala, D A Cowan, N Musee
Engineered nanoparticles (ENPs) are an emerging class of environmental contaminants, but are generally found in very low concentrations and are therefore likely to exert sub-lethal effects on aquatic organisms. In this review, we: (i) highlight key mechanisms of metal-based ENP-induced genotoxicity, (ii) identify key nanoparticle and environmental factors which influence the observed genotoxic effects, and (iii) highlight the challenges involved in interpreting reported data and provide recommendations on how these challenges might be addressed...
July 2017: Mutation Research
https://www.readbyqxmd.com/read/28923734/biomass-derived-hierarchically-porous-and-heteroatom-doped-carbons-for-supercapacitors
#10
Xiaonan Kang, Hui Zhu, Chuanyi Wang, Kang Sun, Jiao Yin
In this research, Rapeseed dregs (RDs), as a byproduct of agriculture (derived from processing of rapeseed for oil production), were originally employed asa new carbonaceous precursor to synthesize hierarchically porous and heteroatom-doped activated carbons (ACs) with the activation of ZnCl2 at various high temperatures. A variety of measurements have been adopted to systemically characterize the RD-derived ACs. The micro-morphology, pore structures and surface chemistry property were fully investigated by SEM, TEM, XRD, Raman, N2 adsorption-desorption analysis, XPS and IR, respectively...
September 7, 2017: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/28922649/determination-of-74-new-psychoactive-substances-in-serum-using-automated-in-line-solid-phase-extraction-liquid-chromatography-tandem-mass-spectrometry
#11
Sabrina Lehmann, Tobias Kieliba, Justus Beike, Mario Thevis, Katja Mercer-Chalmers-Bender
A detailed description is given of the development and validation of a fully automated in-line solid-phase extraction-liquid chromatography-tandem mass spectrometry (SPE-LC-MS/MS) method capable of detecting 90 central-stimulating new psychoactive substances (NPS) and 5 conventional amphetamine-type stimulants (amphetamine, 3,4-methylenedioxy-methamphetamine (MDMA), 3,4-methylenedioxy-amphetamine (MDA), 3,4-methylenedioxy-N-ethyl-amphetamine (MDEA), methamphetamine) in serum. The aim was to apply the validated method to forensic samples...
September 7, 2017: Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences
https://www.readbyqxmd.com/read/28922631/surface-modification-of-platelet-concentrate-bags-to-reduce-biofilm-formation-and-transfusion-sepsis
#12
Joels S T Wilson-Nieuwenhuis, Nina Dempsey-Hibbert, Christopher M Liauw, Kathryn A Whitehead
Bacterial contamination of blood products poses a major risk in transfusion medicine, including transfusions involving platelet products. Although testing systems are in place for routine screening of platelet units, the formation of bacterial biofilms in such units may decrease the likelihood that bacteria will be detected. This work determined the surface properties of p-PVC platelet concentrate bags and investigated how these characteristics influenced biofilm formation. Serratia marcescens and Staphylococcus epidermidis, two species commonly implicated in platelet contamination, were used to study biofilm growth...
September 7, 2017: Colloids and Surfaces. B, Biointerfaces
https://www.readbyqxmd.com/read/28922526/the-quest-for-mononuclear-gold-ii-and-its-potential-role-in-photocatalysis-and-drug-action
#13
Katja Heinze
The chemistry of gold strongly focuses on the ubiquitous oxidation states +I and +III. The intermediate oxidation state +II is generally avoided in mononuclear gold species. In recent years, gold(II) has been increasingly suggested as key intermediate in artificial photosynthesis systems with gold(III) moieties as electron acceptors or in gold-catalyzed photoredox catalysis and radical chemistry. This Minireview provides a concise summary on confirmed and characterized mononuclear open-shell gold(II) complexes...
September 18, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28921975/intricacies-of-van-der-waals-interactions-in-systems-with-elongated-bonds-revealed-by-electron-groups-embedding-and-high-level-coupled-cluster-approaches
#14
Ewa Pastorczak, Jun Shen, Michal Hapka, Piotr Piecuch, Katarzyna Pernal
Non-covalent interactions between molecules with stretched intramonomer covalent bonds are a fascinating, yet little studied area. This shortage of information stems largely from the inability of most of the commonly used computational quantum chemistry methods to accurately describe weak long-range and strong non-dynamic correlations at the same time. In this work, we propose a geminal-based approach, abbreviated as EERPA-GVB, capable of describing such systems in a robust manner using relatively inexpensive computational steps...
September 18, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28921946/biomimetic-magnetosomes-as-versatile-artificial-antigen-presenting-cells-to-potentiate-t-cell-based-anticancer-therapy
#15
Qianmei Zhang, Wei Wei, Peilin Wang, Liping Zuo, Feng Li, Jin Xu, Xiaobo Xi, Xiaoyong Gao, Guanghui Ma, Hai-Yan Xie
Adoptive T-cell transfer for cancer therapy relies on both effective ex vivo T-cell expansion and in vivo targeting performance. One promising but challenging method for accomplishing this purpose is to construct multifunctional artificial antigen-presenting cells (aAPCs). We herein developed biomimetic magnetosomes as versatile aAPCs, wherein magnetic nanoclusters were coated with azide-engineered leucocyte membranes and then decorated with T-cell stimuli through copper-free click chemistry. These nano aAPCs not only exhibited high performance for antigen-specific cytotoxic T-cell (CTL) expansion and stimulation but also visually and effectively guided reinfused CTLs to tumor tissues through magnetic resonance imaging and magnetic control...
September 20, 2017: ACS Nano
https://www.readbyqxmd.com/read/28920597/an-assessment-of-the-random-phase-approximation-functional-and-characteristics-analysis-for-noncovalent-cation-%C3%AF-interactions
#16
He Su, Qiyang Wu, Hongyan Wang, Hui Wang
The binding energy is of great importance in understanding the formation and stability of noncovalent interactions. However, the determination of the binding energy with high precision and efficiency in medium- and long-range noncovalent interactions is still challenging for quantum chemistry. Here, we assess the performance of random-phase approximation (RPA), a fully non-local fifth-rung of the Jacob ladder functional, in determining the binding energy of cation-π systems (cation = Li(+), Na(+), Be(2+), Mg(2+), Al(+), and NH4(+); π = C6H6), which, to the best of our knowledge, has not been investigated...
September 18, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28920010/exploring-step-by-step-assembly-of-nanoparticle-cytochrome-biohybrid-photoanodes
#17
Ee Taek Hwang, Katherine L Orchard, Daisuke Hojo, Joseph Beton, Colin W J Lockwood, Tadafumi Adschiri, Julea N Butt, Erwin Reisner, Lars J C Jeuken
Coupling light-harvesting semiconducting nanoparticles (NPs) with redox enzymes has been shown to create artificial photosynthetic systems that hold promise for the synthesis of solar fuels. High quantum yields require efficient electron transfer from the nanoparticle to the redox protein, a property that can be difficult to control. Here, we have compared binding and electron transfer between dye-sensitized TiO2 nanocrystals or CdS quantum dots and two decaheme cytochromes on photoanodes. The effect of NP surface chemistry was assessed by preparing NPs capped with amine or carboxylic acid functionalities...
August 2017: ChemElectroChem
https://www.readbyqxmd.com/read/28918472/a-reliable-protocol-for-colorimetric-determination-of-iron-oxide-nanoparticle-uptake-by-cells
#18
Daiana K Deda, Roberta M Cardoso, Mayara K Uchiyama, Christiane Pavani, Sergio H Toma, Mauricio S Baptista, Koiti Araki
Size, shape, and surface properties of superparamagnetic iron oxide nanoparticles (SPIONs) can influence their interaction with biological systems, particularly the incorporation by tumor cells and consequently the biological activity and efficiency in biomedical applications. Several strategies have been used to evaluate cellular uptake of SPIONs. While qualitative methods are generally based on microscopy techniques, quantitative assays are carried out by techniques such as inductively coupled plasma-mass spectrometry and flow cytometry...
September 16, 2017: Analytical and Bioanalytical Chemistry
https://www.readbyqxmd.com/read/28918132/assessing-precision-bias-and-sigma-metrics-of-53-measurands-of-the-alinity-ci-system
#19
Sten Westgard, Victoria Petrides, Sharon Schneider, Marvin Berman, Jörg Herzogenrath, Anthony Orzechowski
Assay performance is dependent on the accuracy and precision of a given method. These attributes can be combined into an analytical Sigma-metric, providing a simple value for laboratorians to use in evaluating a test method's capability to meet its analytical quality requirements. Sigma-metrics were determined for 37 clinical chemistry assays, 13 immunoassays, and 3 ICT methods on the Alinity ci system. METHODS: Analytical Performance Specifications were defined for the assays, following a rationale of using CLIA goals first, then Ricos Desirable goals when CLIA did not regular the method, and then other sources if the Ricos Desirable goal was unrealistic...
September 13, 2017: Clinical Biochemistry
https://www.readbyqxmd.com/read/28918017/efficacy-and-safety-profile-of-tricyclo-dna-antisense-oligonucleotides-in-duchenne-muscular-dystrophy-mouse-model
#20
Karima Relizani, Graziella Griffith, Lucía Echevarría, Faouzi Zarrouki, Patricia Facchinetti, Cyrille Vaillend, Christian Leumann, Luis Garcia, Aurélie Goyenvalle
Antisense oligonucleotides (AONs) hold promise for therapeutic splice-switching correction in many genetic diseases. However, despite advances in AON chemistry and design, systemic use of AONs is limited due to poor tissue uptake and sufficient therapeutic efficacy is still difficult to achieve. A novel class of AONs made of tricyclo-DNA (tcDNA) is considered very promising for the treatment of Duchenne muscular dystrophy (DMD), a neuromuscular disease typically caused by frameshifting deletions or nonsense mutations in the gene-encoding dystrophin and characterized by progressive muscle weakness, cardiomyopathy, and respiratory failure in addition to cognitive impairment...
September 15, 2017: Molecular Therapy. Nucleic Acids
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