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https://www.readbyqxmd.com/read/28092829/enhancing-4-propylheptane-dissociation-with-nickel-nanocluster-based-on-molecular-dynamics-simulations
#1
Margarita G Ilyina, Edward M Khamitov, Rail N Galiakhmetov, Ildar A Mustafin, Akhat G Mustafin
In the present work, a 0.4nm nickel cluster has been theoretically studied. Its equilibrium structural parameters have been calculated by the DFT method based on the PBEH1PBE hybrid functional and split-valence basis set Lanl2DZ including effective core potentials. We have systematically considered diverse spin states of this cluster and find out its ground state. The relative stability of these states depends on the HOMO-LUMO gap. The interaction of the Ni6 with 4-propylheptane С10Н22 has been studied to simulate the process of catalytic cracking of hydrocarbons...
January 3, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28088440/intersections-of-post-transcriptional-gene-regulatory-mechanisms-with-intermediary-metabolism
#2
REVIEW
Waqar Arif, Gandhar Datar, Auinash Kalsotra
Intermediary metabolism studies have typically concentrated on four major regulatory mechanisms-substrate availability, allosteric enzyme regulation, post-translational enzyme modification, and regulated enzyme synthesis. Although transcriptional control has been a big focus, it is becoming increasingly evident that many post-transcriptional events are deeply embedded within the core regulatory circuits of enzyme synthesis/breakdown that maintain metabolic homeostasis. The prominent post-transcriptional mechanisms affecting intermediary metabolism include alternative pre-mRNA processing, mRNA stability and translation control, and the more recently discovered regulation by noncoding RNAs...
January 11, 2017: Biochimica et Biophysica Acta
https://www.readbyqxmd.com/read/28088159/symmetry-and-magnetism-in-ni9te6-clusters-ligated-by-co-or-phosphine-ligands
#3
Arthur C Reber, Vikas Chauhan, Shiv N Khanna
The removal of a single ligand from the magnetic Ni9Te6(L)8 (L = P(CH3)3, CO) clusters is found to quench the magnetic moment. The reduction in magnetic moment is caused by a geometric deformation of the Ni9Te6 core that breaks the octahedral symmetry of the cluster. This effect is observed in both the CO and phosphine based ligands. The octahedral symmetry bare cluster is also found to have a large magnetic moment. These results highlight the dilemma faced by magnetic ligand protected clusters whose symmetry has been broken: whether to break the spin symmetry as in Hund's rules or to break the spatial symmetry as in the Jahn-Teller effect...
January 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28086778/diabetes-does-not-impact-the-diagnostic-performance-of-contrast-based-fractional-flow-reserve-insights-from-the-contrast-study
#4
Giuseppe Gargiulo, Eugenio Stabile, Marco Ferrone, Emanuele Barbato, Frederik M Zimmermann, Julien Adjedj, Barry Hennigan, Mitsuaki Matsumura, Nils P Johnson, William F Fearon, Allen Jeremias, Bruno Trimarco, Giovanni Esposito
BACKGROUND: Adenosine-free coronary pressure wire metrics have been proposed to test the functional significance of coronary artery lesions, but it is unexplored whether their diagnostic performance might be altered in patients with diabetes. METHODS: We performed a post-hoc analysis of the CONTRAST study, which prospectively enrolled an international cohort of patients undergoing routine fractional flow reserve (FFR) assessment for standard indications. Paired, repeated measurements of all physiology metrics (Pd/Pa, iFR, contrast-based FFR, and FFR) were made...
January 13, 2017: Cardiovascular Diabetology
https://www.readbyqxmd.com/read/28081365/visualizing-arsenate-reactions-and-encapsulation-in-a-single-zero-valent-iron-nanoparticle
#5
Lan Ling, Wei-Xian Zhang
A nanostructure-based mechanism is presented on the enrichment, separation and immobilization of arsenic with nanoscale Zero-Valent Iron (nZVI). The As-Fe reactions are studied with Spherical Aberration Corrected Scanning Transmission Electron Microscopy (Cs-STEM). Near atomic-resolution (<1 nm3) electron tomography discovers a thin continuous layer (23±3 Å) of elemental arsenic sandwiched between the iron oxide shell and the zero-valent iron core. This points to a unique mechanism of nano-encapsulation and proves that the outer layer, especially the Fe(0)/oxide interface is the edge of the As-Fe reactions...
January 12, 2017: Environmental Science & Technology
https://www.readbyqxmd.com/read/28079165/oriented-and-ordered-biomimetic-remineralization-of-the-surface-of-demineralized-dental-enamel-using-hap-acp-nanoparticles-guided-by-glycine
#6
Haorong Wang, Zuohui Xiao, Jie Yang, Danyang Lu, Anil Kishen, Yanqiu Li, Zhen Chen, Kehua Que, Qian Zhang, Xuliang Deng, Xiaoping Yang, Qing Cai, Ning Chen, Changhong Cong, Binbin Guan, Ting Li, Xu Zhang
Achieving oriented and ordered remineralization on the surface of demineralized dental enamel, thereby restoring the satisfactory mechanical properties approaching those of sound enamel, is still a challenge for dentists. To mimic the natural biomineralization approach for enamel remineralization, the biological process of enamel development proteins, such as amelogenin, was simulated in this study. In this work, carboxymethyl chitosan (CMC) conjugated with alendronate (ALN) was applied to stabilize amorphous calcium phosphate (ACP) to form CMC/ACP nanoparticles...
January 12, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28079137/x-ray-structure-and-enzymatic-activity-profile-of-a-core-papain-like-protease-of-mers-coronavirus-with-utility-for-structure-based-drug-design
#7
Jozlyn R Clasman, Yahira M Báez-Santos, Robert C Mettelman, Amornrat O'Brien, Susan C Baker, Andrew D Mesecar
Ubiquitin-like domain 2 (Ubl2) is immediately adjacent to the N-terminus of the papain-like protease (PLpro) domain in coronavirus polyproteins, and it may play a critical role in protease regulation and stability as well as in viral infection. However, our recent cellular studies reveal that removing the Ubl2 domain from MERS PLpro has no effect on its ability to process the viral polyprotein or act as an interferon antagonist, which involves deubiquitinating and deISGylating cellular proteins. Here, we test the hypothesis that the Ubl2 domain is not required for the catalytic function of MERS PLpro in vitro...
January 12, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28078813/host-defense-peptide-derived-privileged-scaffolds-for-anti-infective-drug-discovery
#8
Ersilia Nigro, Irene Colavita, Daniela Sarnataro, Olga Scudiero, Aurora Daniele, Francesco Salvatore, Antonello Pessi
'Privileged scaffolds' are molecular frameworks which have been successfully exploited for small molecule drug discovery. Peptide privileged scaffolds, featuring a strictly conserved multiple-disulfide framework and high variability in the rest of the sequence, display a broad range of biological effects, including antimicrobial and antiviral activity. Unlike small molecules, however, the cost of manufacturing these peptides is high, and their synthesis challenging. We previously described a simplified privileged scaffold corresponding to the γ-core of human β-defensin-3 (HBD3)...
January 12, 2017: Journal of Peptide Science: An Official Publication of the European Peptide Society
https://www.readbyqxmd.com/read/28076345/structure-of-a-spliceosome-remodelled-for-exon-ligation
#9
Sebastian M Fica, Chris Oubridge, Wojciech P Galej, Max E Wilkinson, Xiao-Chen Bai, Andrew J Newman, Kiyoshi Nagai
The spliceosome excises introns from pre-mRNAs in two sequential trans-esterifications - branching and exon ligation(1) - catalysed at a single catalytic metal site in U6 snRNA(2,3). The recent structures of the spliceosomal C complex(4,5) with the cleaved 5'-exon and lariat-3'-exon bound to the catalytic centre revealed that branching-specific factors such as Cwc25 lock the branch helix into position for nucleophilic attack of the branch adenosine at the 5'-splice site. Furthermore, the ATPase Prp16 is positioned to bind and translocate the intron downstream of the branch point to destabilize branching-specific factors and release the branch helix from the active site(4)...
January 11, 2017: Nature
https://www.readbyqxmd.com/read/28075595/adsorption-of-small-cationic-nanoparticles-onto-large-anionic-particles-from-aqueous-solution-a-model-system-for-understanding-pigment-dispersion-and-the-problem-of-effective-particle-density
#10
Shannon M North, Elizabeth R Jones, Gregory N Smith, Oleksandr O Mykhaylyk, Tom Annable, Steven P Armes
This work focuses on the use of copolymer nanoparticles as a dispersant for a model pigment (silica). Reversible addition-fragmentation chain transfer (RAFT) alcoholic dispersion polymerization was used to synthesize sterically stabilized diblock copolymer nanoparticles. The steric stabilizer block was poly(2-dimethylamino)ethyl methacrylate) [PDMA] while the core-forming block was poly(benzyl methacrylate) [PBzMA]. The mean degrees of polymerization for the PDMA and PBzMA blocks were 71 and 100, respectively...
January 11, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28074911/further-evidence-for-microtubule-independent-dimerization-of-tppp-p25
#11
J Oláh, T Szénási, S Szunyogh, A Szabó, A Lehotzky, J Ovádi
Tubulin Polymerization Promoting Protein (TPPP/p25) is a brain-specific disordered protein that modulates the dynamics and stability of the microtubule network by its assembly promoting, cross-linking and acetylation enhancing activities. In normal brain it is expressed primarily in differentiated oligodendrocytes; however, at pathological conditions it is enriched in inclusions of both neurons and oligodendrocytes characteristic for Parkinson's disease and multiple system atrophy, respectively. The objective of this paper is to highlight a critical point of a recently published Skoufias's paper in which the crucial role of the microtubules in TPPP/p25 dimerization leading to microtubule bundling was suggested...
January 11, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28074643/ultra-photostable-mesoporous-silica-coated-gap-enhanced-raman-tags-gerts-for-high-speed-bioimaging
#12
Yuqing Zhang, Yuanyuan Qiu, Li Lin, Hongchen Gu, Zeyu Xiao, Jian Ye
Surface enhanced Raman scattering (SERS) tags can be utilized as optical labeling nanoprobes similar to fluorescent dyes and quantum dots for bioimaging with additional advantages of the fingerprint vibrational signal as a unique optical code and the ultra-narrow linewidth for multiplexing. However, the development of SERS imaging technique is much less well-established compared to fluorescence imaging mainly due to the speed limitation. An effective strategy to improve the SERS imaging speed and simultaneously maintain the photostability of SERS tags has been never reported to the best of our knowledge...
January 11, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28074195/harnessing-the-advantages-of-hard-and-soft-colloids-by-the-use-of-core-shell-particles-as-interfacial-stabilizers
#13
C Buchcic, R H Tromp, M B J Meinders, M A Cohen Stuart
The ability of colloidal particles to penetrate fluid interfaces is a crucial factor in the preparation of particle stabilized disperse systems such as foams and emulsions. For hard micron-sized particles the insertion into fluid interfaces requires substantial energy input, but soft particles are known to adsorb spontaneously. Particle hardness, however, may also affect foam and emulsion stability. The high compliance of soft particles may compromise their ability to withstand the lateral compression associated with disproportionation...
January 11, 2017: Soft Matter
https://www.readbyqxmd.com/read/28073428/formation-of-charge-carriers-in-liquids
#14
Dennis C Prieve, Benjamin A Yezer, Aditya S Khair, Paul J Sides, James W Schneider
After presenting a brief historical overview of the classic contributions of Faraday, Arrhenius, Kohlrausch, Bjerrum, Debye, Hückel and Onsager to understanding the conductivity of true electrolytes in aqueous solutions, we present an in-depth review of the 1933 work of Fuoss & Kraus who explored the effect of the solvent on electrolyte dissociation equilibria in either polar or nonpolar media. Their theory predicts that the equilibrium constant for dissociation decays exponentially with the ratio of the Bjerrum length λB to the ion-pair size a...
November 19, 2016: Advances in Colloid and Interface Science
https://www.readbyqxmd.com/read/28071914/synthesis-and-nmr-analysis-of-a-conformationally-controlled-%C3%AE-turn-mimetic-torsion-balance
#15
Alyssa B Lypson, Craig S Wilcox
The molecular torsion balance concept was applied to a new conformationally controlled scaffold and synthesized to accurately evaluate pairwise amino acid interactions in an antiparallel β-sheet motif. The scaffold's core design combines (ortho-tolyl)amide and o,o,o'-trisubstituted biphenyl structural units to provide a geometry better-suited for intramolecular hydrogen bonding. Like the dibenzodiazocine hinge of the traditional torsion balance, the (ortho-tolyl)amide unit offers restricted rotation around an N-aryl bond...
January 10, 2017: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/28071883/individually-stabilized-superparamagnetic-nanoparticles-with-controlled-shell-and-size-leading-to-exceptional-stealth-properties-and-high-relaxivities
#16
Andrea Lassenberger, Andrea Scheberl, Andreas Stadlbauer, Alexander Stiglbauer, Thomas Helbich, Erik Reimhult
Superparamagnetic iron oxide nanoparticles (SPION) have received immense interest for biomedical applications, with the earliest first clinical application as negative constrast agent in being for magnetic resonance imaging (MRI). However, the first generation MRI contrast agents with dextran-enwrapped, polydisperse, iron oxide nanoparticle clusters are limited to imaging of liver and spleen; this is related to their poor colloidal stability in biological media and inability to evade clearance by the reticuloendothelial system...
January 10, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28071846/trapping-rare-and-elusive-phosphinidene-chalcogenides
#17
Cameron M E Graham, Taylor E Pritchard, Paul D Boyle, Juuso Valjus, Heikki M Tuononen, Paul J Ragogna
Four-membered rings with a P2 Ch2 core (Ch=S, Se) and phosphorus in the +3 oxidation state have been synthesized. The utility of these rings as a source of monomeric phosphinidene chalcogenides was probed by the addition of an N-heterocyclic carbene, resulting in a base-stabilized phosphinidene sulfide. Similarly, persistence of the phosphinidene selenide in solution was shown through cycloaddition chemistry with 2,3-dimethylbutadiene at elevated temperatures. The observed reactivity was explained by detailed computational work that established the conditions upon which the P2 Ch2 rings can liberate phosphinidene chalcogenides...
January 10, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28068313/two-dimensional-assemblies-from-crystallizable-homopolymers-with-charged-termini
#18
Xiaoming He, Ming-Siao Hsiao, Charlotte E Boott, Robert L Harniman, Ali Nazemi, Xiaoyu Li, Mitchell A Winnik, Ian Manners
The creation of shaped, uniform and colloidally stable two-dimensional (2D) assemblies by bottom-up methods represents a challenge of widespread current interest for a variety of applications. Herein, we describe the utilization of surface charge to stabilize self-assembled planar structures that are formed from crystallizable polymer precursors by a seeded growth approach. Addition of crystallizable homopolymers with charged end-groups to seeds generated by the sonication of block copolymer micelles with crystalline cores yields uniform platelet micelles with controlled dimensions...
January 9, 2017: Nature Materials
https://www.readbyqxmd.com/read/28068063/porous-iron-tungsten-carbide-electrocatalyst-with-high-activity-and-stability-toward-oxygen-reduction-reaction-from-the-self-assisted-synthetic-mechanism-to-its-active-species-probing
#19
Li Song, Tao Wang, Yilin Wang, Hairong Xue, Xiaoli Fan, Hu Guo, Wei Xia, Hao Gong, Jianping He
We synthesized a novel non-precious metal electrocatalyst by pyrolysis of a colloid mixture consisting of tungsten source and phenolic resin, with the simultaneous addition of ferric salt. The rationally designed electrocatalyst has a unique structure, with nano-sized WC and Fe3W3C uniformly dispersed in a three-dimensional porous carbon framework. WC, which was thought difficult to produce, is successfully prepared at a relatively low temperature of about 750 oC at inert atmosphere. XRD studies demonstrate the self-assisted effect of Fe, which accelerates the formation of WC, getting around the pathway of direct carbonaceous reduction of tungsten by carbon...
January 9, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28067917/structural-insights-into-a-unique-hsp70-hsp40-interaction-in-the-eukaryotic-ribosome-associated-complex
#20
Felix Alexander Weyer, Andrea Gumiero, Genís Valentín Gesé, Karine Lapouge, Irmgard Sinning
Cotranslational chaperones assist de novo folding of nascent polypeptides, prevent them from aggregating and modulate translation. The ribosome-associated complex (RAC) is unique in that the Hsp40 protein Zuo1 and the atypical Hsp70 chaperone Ssz1 form a stable heterodimer, which acts as a cochaperone for the Hsp70 chaperone Ssb. Here we present the structure of the Chaetomium thermophilum RAC core comprising Ssz1 and the Zuo1 N terminus. We show how the conserved allostery of Hsp70 proteins is abolished and this Hsp70-Hsp40 pair is molded into a functional unit...
January 9, 2017: Nature Structural & Molecular Biology
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