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Habib Rostami, Ali G Moghaddam, Reza Asgari
We investigate the spin relaxation and Kondo resistivity caused by magnetic impurities in doped transition metal dichalcogenide monolayers. We show that momentum and spin relaxation times, due to the exchange interaction by magnetic impurities, are much longer when the Fermi level is inside the spin-split region of the valence band. In contrast to the spin relaxation, we find that the dependence of Kondo temperature T K on the doping is not strongly affected by the spin-orbit induced splitting, although only one of the spin species are present at each valley...
October 26, 2016: Journal of Physics. Condensed Matter: An Institute of Physics Journal
C Gunnar Werncke, Mohammed-Amine Bouammali, Julie Baumard, Nicolas Suaud, Cyril Martins, Nathalie Guihéry, Laure Vendier, Jianxia Zheng, Jean-Baptiste Sortais, Christophe Darcel, Sylviane Sabo-Etienne, Jean-Pascal Sutter, Sébastien Bontemps, Céline Pichon
A family of four-coordinate Fe(II) complexes formed with N,N'-chelating amido-pyridine ligands was synthesized, and their magnetic properties were investigated. These distorted tetrahedral complexes exhibit significant magnetic anisotropy with zero-field splitting parameter D ranging between -17 and -12 cm(-1). Ab initio calculations enabled identification of the structural factors that control the nature of the magnetic anisotropy and the rationalization of the variation of D in these complexes. It is shown that a reduced N-Fe-N angle involving the chelating nitrogen atoms of the ligands is at the origin of the negative D value and that the torsion between the two N-Fe-N planes imposed by steric hindrances further increases the |D| value...
October 26, 2016: Inorganic Chemistry
Yu Wang, Xiao Zheng, Jinlong Yang
Transition metal phthalocyanine molecules adsorbed on a metal substrate exhibit rich spin-related phenomena such as magnetic anisotropy, spin excitation, and Kondo effect. In this work, we investigate theoretically few-layer cobalt phthalocyanine (CoPc) molecular assembly stacking on Pb(111) surface with the use of a combined density functional theory (DFT) and hierarchical equations of motion (HEOM) approach. Calculation results indicate that the local spin properties of CoPc/Pb(111) composites depend critically on the number of adsorption layers...
October 21, 2016: Journal of Chemical Physics
Murat Artan, Seon Woo A An, Seung-Jae V Lee
Temperature-sensing neurons in C. elegans reduce the life-shortening effects of high temperatures via steroid signaling. In this issue of Developmental Cell, Chen et al. (2016) elucidate the underlying mechanisms by which the transcription factor CREB induces the neuropeptide FLP-6 in the temperature-sensing neurons to counteract the life-shortening effects of high temperature.
October 24, 2016: Developmental Cell
Sudip Das, Tarak Karmakar, Sundaram Balasubramanian
Thermomyces lanuginosus lipase (TLL) is an industrially significant catalyst for the production of biodiesel due to its operability over a wide range of pH and temperature. Molecular dynamics simulations of TLL in aqueous solutions of a biocompatible ionic liquid (IL), cholinium glycinate (ChGly) have been carried out to investigate the microscopic reasons for the experimentally observed enhancement in the activity of TLL, upon addition of room temperature IL, especially at an optimal concentration. Eight different TLL systems in both its open and closed forms at various concentrations of the room temperature IL in water have been studied...
October 25, 2016: Journal of Physical Chemistry. B
Ferdous Ara, Zhi Kun Qi, Jie Hou, Tadahiro Komeda, Keiichi Katoh, Masahiro Yamashita
In this article, we investigate a single molecule magnet bis(phthalocyaninato)terbium(iii) (TbPc2) molecule film by using low temperature STM. In order to investigate the effect of molecule-substrate interaction on the electronic and spin properties of the adsorbed molecule, we tune the molecule-substrate coupling by switching the substrate between Au(111) and Ag(111), the latter of which provides stronger interaction with the molecule than the former. Despite the enhanced chemical reactivity of the Ag(111) surface compared with Au(111), a well-organized pseudo-square film is formed...
October 25, 2016: Dalton Transactions: An International Journal of Inorganic Chemistry
Vincent Gras, Alexandre Vignaud, Alexis Amadon, Franck Mauconduit, Denis Le Bihan, Nicolas Boulant
PURPOSE: A multispoke specific absorption rate (SAR) -aware pulse design approach for homogeneous multiple-slice small and large flip angle (FA) excitations with parallel transmission is proposed. The approach aims at optimizing in a slice-specific manner the spokes locations and radiofrequency pulses. METHODS: The problem is posed as a set of slice-specific magnitude-least-squares problems, linked together by hardware and SAR constraints, and solved jointly using an active-set algorithm...
October 23, 2016: Magnetic Resonance in Medicine: Official Journal of the Society of Magnetic Resonance in Medicine
Desmond H Y Tse, Christopher J Wiggins, Benedikt A Poser
PURPOSE: In order to fully benefit from the improved signal-to-noise and contrast-to-noise ratios at 9.4T, the challenges of B1+ inhomogeneity and the long acquisition time of high-resolution 2D gradient-recalled echo (GRE) imaging were addressed. THEORY AND METHODS: Flip angle homogenized excitations were achieved by parallel transmission (pTx) of 3-spoke pulses, designed by magnitude least-squares optimization in a slice-by-slice fashion; the acquisition time reduction was achieved by simultaneous multislice (SMS) pulses...
October 23, 2016: Magnetic Resonance in Medicine: Official Journal of the Society of Magnetic Resonance in Medicine
Tai-Sung Lee, Brian K Radak, Michael E Harris, Darrin M York
RNA enzymes serve as a potentially powerful platform from which to design catalysts and engineer new biotechnology. A fundamental understanding of these systems provides insight to guide design. The hepatitis delta virus ribozyme (HDVr) is a small, self-cleaving RNA motif widely distributed in nature, that has served as a paradigm for understanding basic principles of RNA catalysis. Nevertheless, questions remain regarding the precise roles of divalent metal ions and key nucleotides in catalysis. In an effort to establish a reaction mechanism model consistent with available experimental data, we utilize molecular dynamics simulations to explore different conformations and metal ion binding modes along the HDVr reaction path...
2016: ACS Catalysis
Jun Suganuma, Tadashi Sugiki, Yutaka Inoue
We report a case of bilateral, permanent subluxation of the lateral meniscus. To our knowledge, the present case is the first reported description of bilateral irreducible anterior dislocation of the posterior segment of the lateral meniscus. This disorder is characterized by a flipped meniscus sign of the lateral meniscus on sagittal magnetic resonance images of the knee joint, with no history of trauma or locking symptoms. A detailed examination of serial magnetic resonance images of the lateral meniscus can help differentiate this condition from malformation of the lateral meniscus, that is, a double-layered meniscus...
2016: Case Reports in Orthopedics
Setsu Nakae, Atsushi Hijikata, Toshiyuki Tsuji, Kouki Yonezawa, Ken-Ichi Kouyama, Kouta Mayanagi, Sonoko Ishino, Yoshizumi Ishino, Tsuyoshi Shirai
Archaeal NucS nuclease was thought to degrade the single-stranded region of branched DNA, which contains flapped and splayed DNA. However, recent findings indicated that EndoMS, the orthologous enzyme of NucS, specifically cleaves double-stranded DNA (dsDNA) containing mismatched bases. In this study, we determined the structure of the EndoMS-DNA complex. The complex structure of the EndoMS dimer with dsDNA unexpectedly revealed that the mismatched bases were flipped out into binding sites, and the overall architecture most resembled that of restriction enzymes...
October 17, 2016: Structure
Mauro C Wesseling, Lisa Wagner-Britz, Duc Bach Nguyen, Salome Asanidze, Judy Mutua, Nagla Mohamed, Benjamin Hanf, Mehrdad Ghashghaeinia, Lars Kaestner, Ingolf Bernhardt
BACKGROUND/AIMS: In previous publications we were able to demonstrate the exposure of phosphatidylserine (PS) in the outer membrane leaflet after activation of red blood cells (RBCs) by lysophosphatidic acid (LPA), phorbol-12 myristate-13acetate (PMA), or 4-bromo-A23187 (A23187). It has been concluded that three different mechanisms are responsible for the PS exposure in human RBCs: (i) Ca2+-stimulated scramblase activation (and flippase inhibition) by A23187, LPA, and PMA; (ii) PKCα activation by LPA and PMA; and (iii) enhanced lipid flip flop caused by LPA...
October 24, 2016: Cellular Physiology and Biochemistry
Etheresia Pretorius, Jeanette N du Plooy, Janette Bester
Erythrocytes (RBCs) are extremely sensitive cells, and although they do not have nuclei and mitochondria, are important health indicators. This is particularly true because, during inflammation, whether it is systemic or chronic, the haematological system is constantly exposed to circulating inflammatory mediators. RBCs have a highly specialized and organized membrane structure, which interacts and reacts to inflammatory molecule insults, and undergo programmed cell death, similar to apoptosis, known as eryptosis...
October 24, 2016: Cellular Physiology and Biochemistry
L Pelligand, A Soubret, J N King, J Elliott, J P Mochel
The objective of this study was to model the pharmacokinetics (PKs) of robenacoxib in cats using a nonlinear mixed-effects (NLME) approach, leveraging all available information collected from cats receiving robenacoxib s.c. and/or i.v.: 47 densely sampled laboratory cats and 36 clinical cats sparsely sampled preoperatively. Data from both routes were modeled sequentially using Monolix 4.3.2. Influence of parameter correlations and available covariates (age, gender, bodyweight, and anesthesia) on population parameter estimates were evaluated by using multiple samples from the posterior distribution of the random effects...
October 22, 2016: CPT: Pharmacometrics & Systems Pharmacology
Yu Harabuchi, Rina Yamamoto, Satoshi Maeda, Satoshi Takeuchi, Tahei Tahara, Tetsuya Taketsugu
Ab initio molecular dynamics (AIMD) simulations were carried out for *-excited 1,1'-dimethylstilbene (dmSB) at the spin-flip time-dependent density functional theory (SF-TDDFT) level with the TSF-index technique, to get insights into the substitution effects on the photoisomerization dynamics of stilbene (SB). It is found that the reaction path from the Franck-Condon structure of cis-dmSB is oriented toward the 4,4-dihydrophenanthrene (DHP) side from the beginning, which is in contrast to the case of SB where the pathway is oriented toward the twist-side in the initial stage...
October 21, 2016: Journal of Physical Chemistry. A
Kristin Wiisanen Weitzel, Caitrin W McDonough, Amanda R Elsey, Benjamin Burkley, Larisa H Cavallari, Julie A Johnson
Objective. To evaluate the impact of personal genotyping and a novel educational approach on student attitudes, knowledge, and beliefs regarding pharmacogenomics and genomic medicine. Methods. Two online elective courses (pharmacogenomics and genomic medicine) were offered to student pharmacists at the University of Florida using a flipped-classroom, patient-centered teaching approach. In the pharmacogenomics course, students could be genotyped and apply results to patient cases. Results. Thirty-four and 19 student pharmacists completed the pharmacogenomics and genomic medicine courses, respectively, and 100% of eligible students (n=34) underwent genotyping...
September 25, 2016: American Journal of Pharmaceutical Education
Ting Yu, Guangnan Zhou, Xia Hu, Shuji Ye
Understanding the transport behavior of the cholesterol molecules within cell membrane is a key challenge in cell biology at present. Here, we applied sum frequency generation vibrational spectroscopy (SFG-VS) to characterize the transport and organization of the cholesterol in different kinds of planar solid-supported lipid bilayers by combining achiral and chiral-sensitive polarization measurements. This method allows us to distinguish cholesterol organizations in the tail to tail, head to tail, head to head, and side-by-side manners...
October 18, 2016: Langmuir: the ACS Journal of Surfaces and Colloids
C-Y Lin, T-W Chang, W-H Hsieh, M-C Hung, I-H Lin, S-C Lai, Y-J Tzeng
Tanshinone IIA (Tan IIA), a constituent of the traditional medicinal plant Salvia miltiorrhiza BUNGE, has been reported to possess anticancer activity through induction of apoptosis in many cancer cells. Surprisingly, the present study finds that Tan IIA simultaneously causes apoptosis and necroptosis in human hepatocellular carcinoma HepG2 cells. We further find that apoptosis can be converted to necroptosis by pan-caspase inhibitor Z-VAD-fmk, and the two death modes can be blocked by necroptotic inhibitor necrostatin-1...
2016: Cell Death Discovery
Yves Claude Guillaume, Lydie Lethier, Claire André
TRAIL is a member of the TNF family of cytokines which induces apoptosis of cancer cells via its binding to its cognate receptors, DR5 a high affinity site and DR4 a site of low affinity. Our working group has recently demonstrated that nanovectorization of TRAIL with single wall carbon nanotubes (abbreviated NPT) enhanced TRAIL affinity to the high affinity site DR5 and increased pro apoptotic potential in different human tumor cell lines. In this paper, the DR4 low affinity site was immobilized on a chromatographic support and the effect of temperature on a wide temperature range 1°C-50°C was studied to calculate the thermodynamic parameters of the binding of TRAIL and NPT to DR4 and DR5 receptors...
October 12, 2016: Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences
Hui Zhao, Changfeng Fang, Jun Gao, Chengbu Liu
Spin-state energies of heme-related models are of vital importance in biochemistry. To compute the energies of different spin states, the traditional ΔSCF method based on the density functional theory (DFT) is usually employed. In this work, the spin-flip TDDFT (SF-TDDFT) approach is investigated to compute the spin-state energies, with six different exchange-correlation (XC) functionals. With the present protocol, the spin contamination is fully avoided by choosing appropriate reference states. Additionally, multiple excited states can be obtained with SF-TDDFT...
October 17, 2016: Physical Chemistry Chemical Physics: PCCP
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