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https://www.readbyqxmd.com/read/28734206/theoretical-investigation-of-the-conformational-space-of-baicalin
#1
Juan J Martínez Medina, Evelina G Ferrer, Patricia A M Williams, Nora B Okulik
Flavonoids are a large group of polyphenolic compounds ubiquitously present in plants. They are important components of human diet. They are recognized as potential drug candidates to be used in the treatment and prevention of a lot of pathological disorders, due to their protective effects. Baicalin (7-glucuronic acid 5, 6-dihydroxyflavone) is one of the main single active constituents isolated from the dried roots of Scutellaria baicalensis Georgi. The great interest on this flavonoid is due to its various pharmacological properties, such as antioxidant, antimicrobial, anti-inflammatory, anticancer and so on, and its high accumulation in the roots of S...
July 11, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28732386/a-phase-i-trial-of-nk-92-cells-for-refractory-hematological-malignancies-relapsing-after-autologous-hematopoietic-cell-transplantation-shows-safety-and-evidence-of-efficacy
#2
Brent A Williams, Arjun Datt Law, Bertrand Routy, Neal denHollander, Vikas Gupta, Xing-Hua Wang, Amélie Chaboureau, Sowmya Viswanathan, Armand Keating
BACKGROUND: Autologous NK cell therapy can treat a variety of malignancies, but is limited by patient-specific variations in potency and cell number expansion. In contrast, allogeneic NK cell lines can overcome many of these limitations. Cells from the permanent NK-92 line are constitutively activated, lack inhibitory receptors and appear to be safe based on two prior phase I trials. MATERIALS AND METHODS: We conducted a single-center, non-randomized, non-blinded, open-label, Phase I dose-escalation trial of irradiated NK-92 cells in adults with refractory hematological malignancies who relapsed after autologous hematopoietic cell transplantation (AHCT)...
July 12, 2017: Oncotarget
https://www.readbyqxmd.com/read/28731736/enhancing-entropy-and-enthalpy-fluctuations-to-drive-crystallization-in-atomistic-simulations
#3
Pablo M Piaggi, Omar Valsson, Michele Parrinello
Crystallization is a process of great practical relevance in which rare but crucial fluctuations lead to the formation of a solid phase starting from the liquid. As in all first order first transitions, there is an interplay between enthalpy and entropy. Based on this idea, in order to drive crystallization in molecular simulations, we introduce two collective variables, one enthalpic and the other entropic. Defined in this way, these collective variables do not prejudge the structure into which the system is going to crystallize...
July 7, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28731712/associated-lattice-and-electronic-structural-evolutions-in-compressed-multilayer-res2
#4
Yalan Yan, Chunlin Jin, Jia Wang, Tianru Qin, Fangfei Li, Kai Wang, Yonghao Han, Chunxiao Gao
The transition metal dichalcogenide (TMD) ReS2 is a promising material for optoelectronic devices because of its remarkable quantum yield. Pressure can effectively tune the optoelectronic properties of TMDs through control of the atomic displacement. Here, we systematically investigated the lattice and electronic structural evolutions of compressed multilayer ReS2. Both Raman spectra and first-principles calculations suggest the occurrence of an intralayer phase transition followed by an interlayer transition...
July 21, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28731702/drude-polarizable-force-field-for-molecular-dynamics-simulations-of-saturated-and-unsaturated-zwitterionic-lipids
#5
Hui Li, Janamejaya Chowdhary, Lei Huang, Xibing He, Alexander D MacKerell, Benoît Roux
Additive force fields are designed to account for induced electronic polarization in a mean-field average way using effective empirical fixed charges. The limitation of this approximation is cause for serious concerns, particularly in the case of lipid membranes, where the molecular environment undergoes dramatic variations over microscopic length scales. A polarizable force field based on the classical Drude oscillator offers a practical and computationally efficient framework for an improved representation of electrostatic interactions in molecular simulations...
July 21, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28731587/reversible-pressure-controlled-depolymerization-of-a-copper-ii-containing-coordination-polymer
#6
Jack Kay Clegg, Aidan Brock, Katrina Jolliffe, Simon Parsons, Leonard Lindoy, Peter Tasker, Fraser White
A unique pressure-induced Cu-N bond breaking/bond forming reaction is reported. The variation of pressure on a single crystal of a one-dimensional copper(II)-containing coordination polymer (Cu2L2(1-methylpiperazine)2]n, where H2L is 1,1'-(1,3-phenylene)-bis(4,4-dimethylpentane-1,3-dione)), was monitored using single crystal X-ray diffraction with the aid of a diamond anvil cell. At a very low elevated pressure (~0.05 GPa) a remarkable reversible phase change was observed. The phase change results in the depolymerization of the material through the cleavage and formation of axial Cu-N bonds as well as "ring flips" of individual axially coordinated 1-methylpiperazine ligands...
July 21, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28730816/multi-functional-octamethyltetrasila-2-2-cyclophanes-conformational-variations-circularly-polarized-luminescence-and-organic-electroluminescence
#7
Masaki Shimada, Yoshinori Yamanoi, Tatsuhiko Ohto, Song-Toan Pham, Ryo Yamada, Hirokazu Tada, Kenichiro Omoto, Shohei Tashiro, Mitsuhiko Shionoya, Mineyuki Hattori, Keiko Jimura, Shigenobu Hayashi, Hikaru Koike, Munetaka Iwamura, Koichi Nozaki, Hiroshi Nishihara
Both symmetrical and unsymmetrical cyclophanes containing disilane units, tetrasila[2.2]cyclophanes 1-9, were synthesized. The syn and anti conformation and the kinetics of inversion between two anti-isomers were investigated by X-ray diffraction and variable-temperature NMR analysis, respectively. The flipping motion of two aromatic rings was affected by the bulkiness of the aromatic moiety (1 vs 6), the phase (solid vs solution), and the inclusion by host molecules (1 vs 1⊂[Ag2L](2)(+)). The photophysical, electrochemical, and structural properties of the compounds were thoroughly investigated...
July 21, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28730313/derivatization-free-lc-ms-ms-method-for-estrogen-quantification-in-mouse-brain-highlights-a-local-metabolic-regulation-after-oral-versus-subcutaneous-administration
#8
Ecaterina Lozan, Svitlana Shinkaruk, Shaam Alice Al Abed, Valérie Lamothe, Mylène Potier, Aline Marighetto, Jean-Marie Schmitter, Catherine Bennetau-Pelissero, Corinne Buré
17β-Estradiol (17β-E2) is a steroid with pleiotropic actions. In addition to being a sexual hormone, it is also produced in the brain where it modulates the reproductive axis. It has been shown that 17β-E2 also acts on synaptic plasticity and plays a role in neurological pathways and in neurodegenerative diseases. Assaying this steroid in the brain is thus interesting to improve our knowledge of 17β-E2 effects in the brain. However, 17β-E2 concentration in the central nervous system has been reported to be of a few nanograms per gram wet weight (nanomolar range concentration); therefore, its quantification requires both an efficient extraction process and a sensitive detection method...
July 20, 2017: Analytical and Bioanalytical Chemistry
https://www.readbyqxmd.com/read/28729648/a-haplotype-in-cfh-family-genes-confers-high-risk-of-rare-glomerular-nephropathies
#9
Yin Ding, Weiwei Zhao, Tao Zhang, Hao Qiang, Jianping Lu, Xin Su, Shuzhen Wen, Feng Xu, Mingchao Zhang, Haitao Zhang, Caihong Zeng, Zhihong Liu, Huimei Chen
Despite distinct renal lesions, a series of rare glomerular nephropathies are reportedly mediated by complement overactivation. Genetic variations in complement genes contribute to disease risk, but the relationship of genotype to phenotype has not been straightforward. Here, we screened 11 complement genes from 91 patients with atypical hemolytic uremic syndrome (aHUS), C3 glomerulopathy (C3G) and membranoproliferative glomerulonephritis type I (MPGN I), and identified the concomitant presence of three missense variations located within the human complement Factor H (CFH) gene cluster...
July 20, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28729443/theta-and-beta-band-neural-activity-reflect-independent-syllable-tracking-and-comprehension-of-time-compressed-speech
#10
Maria Pefkou, Luc H Arnal, Lorenzo Fontolan, Anne-Lise Giraud
Recent psychophysics data suggest that speech perception is not limited by the capacity of the auditory system to encode fast acoustic variations through neural gamma activity, but rather by the time given to the brain to decode them. Whether the decoding process is bounded by the capacity of theta rhythm to follow speech syllabic rhythm, or constrained by a more endogenous top-down mechanism, e.g. involving beta activity, is unknown. We addressed the dynamics of auditory decoding in speech comprehension by challenging syllable tracking and speech decoding using comprehensible and incomprehensible time-compressed auditory sentences...
July 20, 2017: Journal of Neuroscience: the Official Journal of the Society for Neuroscience
https://www.readbyqxmd.com/read/28728498/variations-in-unrealistic-optimism-between-acceptors-and-decliners-of-early-phase-cancer-trials
#11
Lynn A Jansen, Daruka Mahadevan, Paul S Appelbaum, William M P Klein, Neil D Weinstein, Motomi Mori, Catherine Degnin, Daniel P Sulmasy
Research has found that patient-subjects in early phase cancer trials exhibit unrealistic optimism regarding the risks and possible benefits of trial participation. Unrealistic optimism is associated with therapeutic misconception and failures to appreciate research-related information. This is the first study to assess whether those who decline to participate in these trials also exhibit unrealistic optimism. It is also the first study to assess whether there are significant differences in appreciation of research-related risks/benefits and therapeutic misconception between these two groups...
July 1, 2017: Journal of Empirical Research on Human Research Ethics: JERHRE
https://www.readbyqxmd.com/read/28728001/modeling-the-effect-of-temperature-control-curtain-on-the-thermal-structure-in-a-deep-stratified-reservoir
#12
Wei He, Jijian Lian, Ye Yao, Mudan Wu, Chao Ma
Temperature-control curtain (TCC) is an effective facility of selective withdrawal. Previous research has estimated the influence of TCC on the outflow temperature, but its effect on the thermal structure of a reservoir area is unknown, which is crucial to the reservoir ecology. For this purpose, taking the Sanbanxi Reservoir as a case study, a 2-D hydrodynamic and temperature model covering the whole reservoir was built and calibrated to simulate the flow and temperature fields under different TCC scenarios, and the change rules of thermal stability and outflow temperature are obtained...
July 17, 2017: Journal of Environmental Management
https://www.readbyqxmd.com/read/28727772/description-of-an-establishment-event-by-the-invasive-asian-longhorned-beetle-anoplophora-glabripennis-in-a-suburban-landscape-in-the-northeastern-united-states
#13
Helen Hull-Sanders, Eugene Pepper, Kevin Davis, Robert Talbot Trotter
The establishment of non-native species is commonly described as occurring in three phases: arrival, establishment, and dispersal. Both arrival and dispersal by the Asian longhorned beetle (Anoplophora glabripennis Motschulsky), a xylophagous Cerambycid native to China and the Korean peninsula, has been documented for multiple locations in both North America and Europe, however the transitional phase, establishment, is not well understood for this species due to the need to rapidly remove populations to prevent dispersal and assist eradication, and the evident variation in the behavior of populations...
2017: PloS One
https://www.readbyqxmd.com/read/28727450/carbon-nanotube-reinforced-polymer-stabilized-liquid-crystal-device-lowered-and-thermally-invariant-threshold-with-accelerated-dynamics
#14
Subbarao Krishna Prasad, Marlin Baral, Adhigan Murali, Sellamuthu N Jaisankar
Polymer stabilized liquid crystal (PSLC) devices comprise a polymer matrix in an otherwise continuous phase of liquid crystal. The fibrils of the polymer provide, even in the bulk, virtual surfaces with finite anchoring energy resulting in attractive electro-optic properties. Here we describe a novel variation of the PSLC device fabricated by reinforcing the polymer matrix with polymer-capped single-walled carbon nanotubes (CNTs). The most important outcome of this strengthening of the polymer strands is that the threshold voltage associated with the electro-optic switching becomes essentially temperature independent in marked contrast to the significant thermal variation seen in the absence of the nanotubes...
July 20, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28727423/seasonal-variation-of-terrigenous-pahs-along-the-marginal-seas-of-china-input-phase-partitioning-ocean-current-transport
#15
Miao-Lei Ya, Xin-Hong Wang, Yu-Ling Wu, Yong-Yu Li, Jing-Ming Yan, Chao Fang, Yan-Yan Zhao, Ran-Ran Qian, Xiao-Long Lin
To study the spatial distributions and seasonal differences of concentrations, source identification, and phase partitioning of polycyclic aromatic hydrocarbons (PAHs) in the surface water, intensive sampling was carried out along the marginal seas of China in four seasons. In the northern South China Sea (SCS), the highest PAH levels occurred in summer (July to August) and autumn (October to November). In the East China Sea (ECS) and the Yellow Sea, the highest occurred in summer (August) and winter (December)...
July 20, 2017: Environmental Science & Technology
https://www.readbyqxmd.com/read/28726906/influence-of-local-structure-on-photoluminescence-properties-of-eu-3-doped-ceo2-red-phosphors-through-induced-oxygen-vacancies-by-contrasting-rare-earth-substitutions
#16
Athira K V Raj, P Prabhakar Rao, T S Sreena, T R Aju Thara
A new family of red phosphors, Ce0.9-xRExO2-δ:0.1Eu(3+) (RE = Y and La; x = 0, 0.20, 0.40, 0.60, 0.80, and 0.90), was synthesized by a conventional solid-state route. The influence of contrasting rare earth substitutions (Y and La) in the system was investigated on the local structure and associated photoluminescence properties by various characterization techniques. Both trivalent ion substitutions lead to the same kind of variation during phase transformation from fluorite to the respective parent oxide structure (x ≥ 0...
July 20, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28726898/probe-location-dependent-resonance-energy-transfer-at-lipid-water-interfaces-comparison-between-the-gel-and-fluid-phase-of-lipid-bilayer
#17
Moirangthem Kiran Singh, Mohammad Firoz Khan, Him Shweta, Sobhan Sen
Despite significant interest in understanding the role of the local dielectric environment and lipid-bilayer fluidity/rigidity in resonance energy transfer between chromophores at lipid/water interfaces, a comprehensive approach to quantify such environmental dependence on energy transfer is missing - primarily because of the scarcity of suitable probes. Here we present the results on multi-chromophoric Förster resonance energy transfer (FRET) from a series of 4-aminophthalimide-based molecules (4AP-Cn; n = 2-10, 12) of different lipophilicity (donors), which reside at different depths across the lipid/water interfaces, to rhodamine-6G (Rh6G; acceptor) molecules that stay in a water-rich region near the lipid headgroups...
July 20, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28725187/lack-of-associations-between-female-hormone-levels-and-visuospatial-working-memory-divided-attention-and-cognitive-bias-across-two-consecutive-menstrual-cycles
#18
Brigitte Leeners, Tillmann H C Kruger, Kirsten Geraedts, Enrico Tronci, Toni Mancini, Fabian Ille, Marcel Egli, Susanna Röblitz, Lanja Saleh, Katharina Spanaus, Cordula Schippert, Yuangyuang Zhang, Michael P Hengartner
Background: Interpretation of observational studies on associations between prefrontal cognitive functioning and hormone levels across the female menstrual cycle is complicated due to small sample sizes and poor replicability. Methods: This observational multisite study comprised data of n = 88 menstruating women from Hannover, Germany, and Zurich, Switzerland, assessed during a first cycle and n = 68 re-assessed during a second cycle to rule out practice effects and false-positive chance findings. We assessed visuospatial working memory, attention, cognitive bias and hormone levels at four consecutive time-points across both cycles...
2017: Frontiers in Behavioral Neuroscience
https://www.readbyqxmd.com/read/28724912/annual-variations-of-monsoon-and-drought-detected-by-gps-a-case-study-in-yunnan-china
#19
Weiping Jiang, Peng Yuan, Hua Chen, Jianqing Cai, Zhao Li, Nengfang Chao, Nico Sneeuw
The Global Positioning System (GPS) records monsoonal precipitable water vapor (PWV) and vertical crustal displacement (VCD) due to hydrological loading, and can thus be applied jointly to diagnose meteorological and hydrological droughts. We have analyzed the PWV and VCD observations during 2007.0-2015.0 at 26 continuous GPS stations located in Yunnan province, China. We also obtained equivalent water height (EWH) derived from the Gravity Recovery And Climate Experiment (GRACE) and precipitation at these stations with the same period...
July 19, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28723968/new-library-construction-method-for-single-cell-genomes
#20
Larry Xi, Alexander Belyaev, Sandra Spurgeon, Xiaohui Wang, Haibiao Gong, Robert Aboukhalil, Richard Fekete
A central challenge in sequencing single-cell genomes is the accurate determination of point mutations, phasing of these mutations, and identifying copy number variations with few assumptions. Ideally, this is accomplished under as low sequencing coverage as possible. Here we report our attempt to meet these goals with a novel library construction and library amplification methodology. In our approach, single-cell genomic DNA is first fragmented with saturated transposition to make a primary library that uniformly covers the whole genome by short fragments...
2017: PloS One
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