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https://www.readbyqxmd.com/read/28816462/-1-h-detected-redor-with-fast-magic-angle-spinning-of-a-deuterated-protein
#1
Manali Ghosh, Chad M Rienstra
Rotational echo double resonance (REDOR) is a highly successful method for heteronuclear distance determination in biological solid-state NMR, and 1H detection methods have emerged in recent years as a powerful approach to improving sensitivity and resolution for small sample quantities by utilizing fast magic-angle spinning (>30 kHz) and deuteration strategies. In theory, involving 1H as one of the spins for measuring REDOR effects can greatly increase the distance measurement range, but few experiments of this type have been reported...
August 17, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28815065/neoadjuvant-treatment-of-locally-advanced-esophageal-and-junctional-cancer-the-evidence-base-current-key-questions-and-clinical-trials
#2
REVIEW
Claire L Donohoe, John V Reynolds
Recent trials, including CROSS, MAGIC, ACCORD, and OEO2, have established neoadjuvant therapy as standard of care for locally advanced (cT2-3NanyM0) esophageal and junctional cancer compared with surgery alone. The CROSS trial in particular defines a new benchmark for outcomes from multimodal therapy, with a 5 year survival rate of 47%, a median survival of 47 months, a pathologic complete response rate (pCR) of 29% and an R0 resection rate of 92%. Several key questions remain, in particular whether CROSS-regimen chemoradiotherapy is superior to neoadjuvant chemotherapy alone for esophageal cancer, in particular adenocarcinoma...
July 2017: Journal of Thoracic Disease
https://www.readbyqxmd.com/read/28814111/ligand-efficiency-metrics-in-drug-discovery-the-pros-and-cons-from-a-practical-perspective
#3
Maria Maddalena Cavalluzzi, Giuseppe Felice Mangiatordi, Orazio Nicolotti, Giovanni Lentini
Ligand efficiency metrics are almost universally accepted as a valuable indicator of compound quality and an aid to reduce attrition. Areas covered: In this review, the authors describe ligand efficiency metrics giving a balanced overview on their merits and points of weakness in order to enable the readers to gain an informed opinion. Relevant theoretical breakthroughs and drug-like properties are also illustrated. Several recent exemplary case studies are discussed in order to illustrate the main fields of application of ligand efficiency metrics...
August 17, 2017: Expert Opinion on Drug Discovery
https://www.readbyqxmd.com/read/28812671/sulfate-radicals-enable-a-non-enzymatic-krebs-cycle-precursor
#4
Markus A Keller, Domen Kampjut, Stuart A Harrison, Markus Ralser
The evolutionary origins of the Krebs cycle (tricarboxylic acid cycle) are not currently clear. Despite the existence of a simple non-enzymatic Krebs cycle catalyst being dismissed only a few years ago as 'an appeal to magic', citrate and other intermediates have since been discovered on a carbonaceous meteorite and do interconvert non-enzymatically. To identify a metabolism-like non-enzymatic Krebs cycle catalyst, we used combinatorial, quantitative high-throughput metabolomics to systematically screen iron and sulfate compounds in a reaction mixture that orients on the typical components of Archaean sediment...
March 13, 2017: Nature ecology & evolution
https://www.readbyqxmd.com/read/28811630/solid-state-31-p-and-1-h-chemical-mr-micro-imaging-of-hard-tissues-and-biomaterials-with-magic-angle-spinning-at-very-high-magnetic-field
#5
Maxime Yon, Vincent Sarou-Kanian, Ulrich Scheler, Jean-Michel Bouler, Bruno Bujoli, Dominique Massiot, Franck Fayon
In this work, we show that it is possible to overcome the limitations of solid-state MRI for rigid tissues due to large line broadening and short dephasing times by combining Magic Angle Spinning (MAS) with rotating pulsed field gradients. This allows recording ex vivo (31)P 3D and 2D slice-selected images of rigid tissues and related biomaterials at very high magnetic field, with greatly improved signal to noise ratio and spatial resolution when compared to static conditions. Cross-polarization is employed to enhance contrast and to further depict spatially localized chemical variations in reduced experimental time...
August 15, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28810343/-textual-criticism-and-discrimination-on-the-naming-of-five-abstention-soup-of-medical-professional-from-the-han-tomb-of-the-marquis-of-haihun
#6
Y R Wang, Y Yuan, C Q Xu, L J Cao, Y L Wang, L Q Huang
A lacquer vessel with the inscription of Yi gong wu jin tang (Five-abstention Soup of Medical Profession) has been unearthed from the Han-tomb of Marquis of Haihun, in which"Five abstentions"is related to the incantations and abstention therapies prevalent in the Qin and Han Dynasties. The"Five-abstention Law"is the five rituals and methods during the process of practicing incantations and abstentions therapies including"keeping one's thinking (cun si)","holding the breath(bi qi)","twirling eyes (nian mu)","stepping after Yu's sample (yu bu)"and"incanting and blessing (zhou zhu)"...
May 28, 2017: Zhonghua Yi Shi za Zhi, Chinese Journal of Medical History
https://www.readbyqxmd.com/read/28806603/cancer-vaccines-in-the-era-of-checkpoint-blockade-the-magic-is-in-the-adjuvant
#7
REVIEW
Willem W Overwijk
While T cell checkpoint blockade therapy of various cancers yields impressive clinical benefits, most patients are not cured. This is thought to result from insufficient spontaneous tumor-specific T cell responses, a situation that could be remedied with cancer-specific vaccination. Much work is underway to identify cancer-specific antigens, leaving open the question of how to formulate these antigens in a manner that provokes potent cancer-specific T cell responses. In this review I discuss paradigms guiding adjuvant development, and consider what may constitutes a clinically relevant T cell response...
August 11, 2017: Current Opinion in Immunology
https://www.readbyqxmd.com/read/28802890/is-protein-deuteration-beneficial-for-proton-detected-solid-state-nmr-at-and-above-100%C3%A2-khz-magic-angle-spinning
#8
Diane Cala-De Paepe, Jan Stanek, Kristaps Jaudzems, Kaspars Tars, Loren B Andreas, Guido Pintacuda
(1)H-detection in solid-state NMR of proteins has been traditionally combined with deuteration for both resolution and sensitivity reasons, with the optimal level of proton dilution being dependent on MAS rate. Here we present (1)H-detected (15)N and (13)C CP-HSQC spectra on two microcrystalline samples acquired at 60 and 111 kHz MAS and at ultra-high field. We critically compare the benefits of three labeling schemes yielding different levels of proton content in terms of resolution, coherence lifetimes and feasibility of scalar-based 2D correlations under these experimental conditions...
July 25, 2017: Solid State Nuclear Magnetic Resonance
https://www.readbyqxmd.com/read/28799344/stable-isomers-and-electronic-vibrational-and-optical-properties-of-ws2-nano-clusters-a-first-principles-study
#9
Roohollah Hafizi, S Javad Hashemifar, Mojtaba Alaei, MohammadReza Jangrouei, Hadi Akbarzadeh
In this paper, we employ an evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS2)n nano-clusters (n = 1 - 9), within three different exchange-correlation functionals. Our results suggest that n = 5 and 8 are possible candidates for the low temperature magic sizes of WS2 nano-clusters while at temperatures above 500 Kelvin, n = 7 exhibits a comparable relative stability with n = 8. The electronic properties and energy gap of the lowest energy isomers were computed within several schemes, including semilocal Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals, hybrid B3LYP functional, many body based DFT+GW approach, ΔSCF method, and time dependent DFT calculations...
December 7, 2016: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28797926/accurate-determination-of-chemical-shift-tensor-orientations-of-single-crystals-by-solid-state-magic-angle-spinning-nmr
#10
Yamini S Avadhut, Johannes Weber, Jörn Schmedt Auf der Günne
An improved implementation of single-crystal magic-angle-spinning (MAS) NMR is presented which gives access to chemical shift tensors both in orientation (relative to the crystal axis system) and principal axis values. For mounting arbitrary crystals inside ordinary MAS rotors, a mounting tool is described which allows to relate the crystal orientation determined by diffraction techniques to the rotor coordinate system. The crystal is finally mounted into a MAS rotor equipped with a special insert which allows a defined reorientation of the single-crystal by 90°...
July 24, 2017: Journal of Magnetic Resonance
https://www.readbyqxmd.com/read/28796272/prediction-of-hypervalent-molecules-investigation-on-mnc-m-li-na-k-rb-and-cs-n-1-8-clusters
#11
Peng Shao, Bo-Le Chen, Li Ping Ding, Dao-Bin Luo, Cheng Lu, Xiao-Yu Kuang
New hypervalent molecules have emerged from a systematic exploration of the structure and bonding of MnC (M = Li, Na, K, Rb and Cs; n = 1-8) clusters via an unbiased CALYPSO structure investigation combined with density functional theory. The global minimum structures are obtained at the B3LYP/6-311+G* and CCSD(T)/6-311+G* levels of theory. The observed growth behavior clearly indicates that the ground state of MnC (M = Li, Na, K, Rb and Cs; n = 1-8) is transformed from a planar to a three-dimensional (3D) structure at n = 4...
August 10, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28792941/the-magic-words-using-computers-to-uncover-mental-associations-for-use-in-magic-trick-design
#12
Howard Williams, Peter W McOwan
The use of computational systems to aid in the design of magic tricks has been previously explored. Here further steps are taken in this direction, introducing the use of computer technology as a natural language data sourcing and processing tool for magic trick design purposes. Crowd sourcing of psychological concepts is investigated; further, the role of human associative memory and its exploitation in magical effects is explored. A new trick is developed and evaluated: a physical card trick partially designed by a computational system configured to search for and explore conceptual spaces readily understood by spectators...
2017: PloS One
https://www.readbyqxmd.com/read/28792765/beyond-magic-numbers-atomic-scale-equilibrium-nanoparticle-shapes-for-any-size
#13
J Magnus Rahm, Paul Erhart
In the pursuit of complete control over morphology in nanoparticle synthesis, knowledge of the thermodynamic equilibrium shapes is a key ingredient. While approaches exist to determine the equilibrium shape in the large size limit (≳10-20 nm) as well as for very small particles (≲2 nm), the experimentally increasingly important intermediate size regime has largely remained elusive. Here, we present an algorithm, based on atomistic simulations in a constrained thermodynamic ensemble, that efficiently predicts equilibrium shapes for any number of atoms in the range from a few tens to many thousands of atoms...
August 15, 2017: Nano Letters
https://www.readbyqxmd.com/read/28790513/the-jeremiah-metzger-lecture-cancer-in-the-twenty-first-century-an-inside-view-from-an-outsider
#14
Edward J Benz
Cancer is not a single disease. The term refers to literally hundreds of illnesses sharing common features: inappropriate proliferation of imperfectly differentiated cell types, invasion of nearby vital structures, and spread to distant sites (metastasis). Invasiveness and metastasis distinguish cancers from benign tumors such as fibroids and meningiomas. Yet, each type is distinct, possessed of defining morphologic, histologic, biochemical, and genomic features that have allowed oncologists to develop a nosology that guides diagnosis and therapy...
2017: Transactions of the American Clinical and Climatological Association
https://www.readbyqxmd.com/read/28783328/single-crystal-time-of-flight-neutron-diffraction-and-magic-angle-spinning-nmr-spectroscopy-resolve-the-structure-and-1-h-and-7-li-dynamics-of-the-uranyl-peroxide-nanocluster-u60
#15
Travis A Olds, Mateusz Dembowski, Xiaoping Wang, Christina Hoffman, Todd M Alam, Sarah Hickam, Kristi L Pellegrini, Junhong He, Peter C Burns
Single-crystal time-of-flight neutron diffraction has provided atomic resolution of H atoms of H2O molecules and hydroxyl groups, as well as Li cations in the uranyl peroxide nanocluster U60. Solid-state magic-angle-spinning nuclear magnetic resonance (MAS NMR) spectroscopy was used to confirm the dynamics of these constituents, revealing the transportation of Li atoms and H2O through cluster walls. H atoms of hydroxyl units that are located on the cluster surface are involved in the transfer of H2O and Li cations from inside to outside and vice versa...
August 7, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28782953/revealing-the-local-proton-network-through-three-dimensional-13-c-1-h-double-quantum-1-h-single-quantum-and-1-h-double-quantum-13-c-1-h-single-quantum-correlations-fast-mas-solid-state-nmr-spectroscopy-at-natural-abundance
#16
Michal Malon, Manoj Kumar Pandey, Yusuke Nishiyama
1H double quantum (DQ)/1H single quantum (SQ) correlation solid-state NMR spectroscopy is widely used to obtain internuclear 1H-1H proximities, especially at fast magic angle spinning (MAS) rate > 60 kHz. However, 1H signals are not well-resolved due to intense 1H-1H homonuclear dipolar interactions even at the attainable maximum MAS frequencies of ~100 kHz to date and/or under 1H-1H homonuclear dipolar decoupling irradiations. Here we introduce novel three-dimensional (3D) experiments to resolve the 1H DQ/1H SQ correlation peaks using the additional 13C dimension...
August 7, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28780861/characterization-of-protein-protein-interfaces-in-large-complexes-by-solid-state-nmr-solvent-paramagnetic-relaxation-enhancements
#17
Carl Öster, Simone Kosol, Christoph Hartlmüller, Jonathan M Lamley, Dinu Iuga, Andres Oss, Mai-Liis Org, Kalju Vanatalu, Ago Samoson, Tobias Madl, Józef R Lewandowski
Solid-state NMR is becoming a viable alternative for obtaining information about structures and dynamics of large biomolecular complexes including ones that are not accessible to other high resolution biophysical techniques. In this context, methods for probing protein-protein interfaces at atomic resolution are highly desirable. Solvent paramagnetic relaxation enhancements (sPREs) proved to be a powerful method for probing protein-protein interfaces in large complexes in solution but have not been employed towards this goal in the solid state...
August 7, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28779772/-1-high-resolution-magic-angle-spinning-nmr-spectroscopy-to-determine-phosphate-sugars-in-biological-tissues-and-cell-cultures
#18
Gaëlle Diserens, Martina Vermathen, Ilche Gjuroski, Sandra Kurth, Christina Precht, Peter Vermathen
No abstract text is available yet for this article.
August 9, 2017: Chimia
https://www.readbyqxmd.com/read/28773954/peanut-shell-derived-carbon-solid-acid-with-large-surface-area-and-its-application-for-the-catalytic-hydrolysis-of-cyclohexyl-acetate
#19
Wei Xue, Lijun Sun, Fang Yang, Zhimiao Wang, Fang Li
A carbon solid acid with large surface area (CSALA) was prepared by partial carbonization of H₃PO₄ pre-treated peanut shells followed by sulfonation with concentrated H₂SO₄. The structure and acidity of CSALA were characterized by N₂ adsorption-desorption, scanning electron microscopy (SEM), X-ray powder diffraction (XRD), (13)C cross polarization (CP)/magic angle spinning (MAS) nuclear magnetic resonance (NMR), X-ray photoelectron spectroscopy (XPS), Fourier transform-infrared spectroscopy (FT-IR), titration, and elemental analysis...
October 15, 2016: Materials
https://www.readbyqxmd.com/read/28772669/in-situ-studies-of-structure-transformation-and-al-coordination-of-kal-moo%C3%A2-%C3%A2-during-heating-by-high-temperature-raman-and-27-al-nmr-spectroscopies
#20
Min Wang, Jinglin You, Alexander Sobol, Liming Lu, Jian Wang, Yingfang Xie
Recent interest in optimizing composition and synthesis conditions of functional crystals, and the further exploration of new possible candidates for tunable solid-state lasers, has led to significant research on compounds in this family M(I)M(III)(M(VI)O₄)₂ (M(I) = alkali metal, M(III) = Al, In, Sc, Fe, Bi, lanthanide; M(VI) = Mo, W). The vibrational modes, structure transformation, and Al coordination of crystalline, glassy, and molten states of KAl(MoO₄)₂ have been investigated by in-situ high temperature Raman scattering and (27)Al magic angle spinning nuclear magnetic resonance (MAS NMR) spectroscopy, together with first principles density functional simulation of room temperature Raman spectrum...
March 17, 2017: Materials
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