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https://www.readbyqxmd.com/read/28944393/ab-initio-random-structure-searching-of-organic-molecular-solids-assessment-and-validation-against-experimental-data
#1
Miri Zilka, Dmytro V Dudenko, Colan E Hughes, P Andrew Williams, Simone Sturniolo, W Trent Franks, Chris J Pickard, Jonathan R Yates, Kenneth D M Harris, Steven P Brown
This paper explores the capability of using the DFT-D ab initio random structure searching (AIRSS) method to generate crystal structures of organic molecular materials, focusing on a system (m-aminobenzoic acid; m-ABA) that is known from experimental studies to exhibit abundant polymorphism. Within the structural constraints selected for the AIRSS calculations (specifically, centrosymmetric structures with Z = 4 for zwitterionic m-ABA molecules), the method is shown to successfully generate the two known polymorphs of m-ABA (form III and form IV) that have these structural features...
September 25, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28942388/restorative-valve-therapy-by-endogenous-tissue-restoration-tomorrow-s-world-reflection-on-the-europcr-2017-session-on-endogenous-tissue-restoration
#2
Patrick W Serruys, Yosuke Miyazaki, Athanasios Katsikis, Mohammad Abdelghani, Martin B Leon, Renu Virmani, Thierry Carrel, Martijn Cox, Yoshinobu Onuma, Osama I I Soliman
The current standard of treatment of valvular diseases with severe functional and/or clinical consequences is the repair or replacement of the valve, which is usually surgical or, in specific scenarios, percutaneous. The available prosthetic valves, however, are not a magic bullet in the physicians' arsenal for the management of valvular diseases, since the age-dependent structural valve deterioration (SVD) and the need for prolonged systemic anticoagulation in the case of metallic prosthetic valves are not inconsequential during the lifespan of a patient with an implanted prosthetic valve...
September 24, 2017: EuroIntervention
https://www.readbyqxmd.com/read/28938114/the-eukaryotic-co2-concentrating-organelle-is-liquid-like-and-exhibits-dynamic-reorganization
#3
Elizabeth S Freeman Rosenzweig, Bin Xu, Luis Kuhn Cuellar, Antonio Martinez-Sanchez, Miroslava Schaffer, Mike Strauss, Heather N Cartwright, Pierre Ronceray, Jürgen M Plitzko, Friedrich Förster, Ned S Wingreen, Benjamin D Engel, Luke C M Mackinder, Martin C Jonikas
Approximately 30%-40% of global CO2 fixation occurs inside a non-membrane-bound organelle called the pyrenoid, which is found within the chloroplasts of most eukaryotic algae. The pyrenoid matrix is densely packed with the CO2-fixing enzyme Rubisco and is thought to be a crystalline or amorphous solid. Here, we show that the pyrenoid matrix of the unicellular alga Chlamydomonas reinhardtii is not crystalline but behaves as a liquid that dissolves and condenses during cell division. Furthermore, we show that new pyrenoids are formed both by fission and de novo assembly...
September 21, 2017: Cell
https://www.readbyqxmd.com/read/28936192/the-intricate-relationship-between-psychotic-like-experiences-and-associated-subclinical-symptoms-in-healthy-individuals
#4
Lui Unterrassner, Thomas A Wyss, Diana Wotruba, Helene Haker, Wulf Rössler
The interplay between subclinical psychotic, negative, and affective symptoms has gained increased attention regarding the etiology of psychosis spectrum and other mental disorders. Importantly, research has tended to not differentiate between different subtypes of psychotic-like experiences (PLE) although they may not have the same significance for mental health. In order to gain information on the subclinical interplay between specific PLE and other symptoms as well as the significance of PLE for mental health, we investigated their specific associations in 206 healthy individuals (20-60 years, 73 females) using correlational and linear regression analyses...
2017: Frontiers in Psychology
https://www.readbyqxmd.com/read/28935961/field-cycling-nmr-with-high-resolution-detection-under-magic-angle-spinning-determination-of-field-window-for-nuclear-hyperpolarization-in-a-photosynthetic-reaction-center
#5
Daniel Gräsing, Pavlo Bielytskyi, Isaac F Céspedes-Camacho, A Alia, Thorsten Marquardsen, Frank Engelke, Jörg Matysik
Several parameters in NMR depend on the magnetic field strength. Field-cycling NMR is an elegant way to explore the field dependence of these properties. The technique is well developed for solution state and in relaxometry. Here, a shuttle system with magic-angle spinning (MAS) detection is presented to allow for field-dependent studies on solids. The function of this system is demonstrated by exploring the magnetic field dependence of the solid-state photochemically induced nuclear polarization (photo-CIDNP) effect...
September 21, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28926454/intraoperative-mean-arterial-pressure-targets-can-databases-give-us-a-universally-valid-magic-number-or-does-physiology-still-apply-for-the-individual-patient
#6
Bernd Saugel, Daniel A Reuter, Philip C Reese
No abstract text is available yet for this article.
October 2017: Anesthesiology
https://www.readbyqxmd.com/read/28923651/high-resolution-magic-angle-spinning-nuclear-magnetic-resonance-spectroscopy-for-the-metabolic-assessment-of-acute-rejection-after-cardiac-transplantation-in-rats
#7
C W Lee, J S Lee, C W Woo, S Kim
PURPOSE: To evaluate the potential of high-resolution magic angle spinning (HR-MAS) (1)H nuclear magnetic resonance (NMR) spectroscopy for metabolite characterization and the differentiation of acute rejection after heart transplantation in rat models. METHODS: We transplanted syngeneic heart grafts from Lewis rats (n = 4) and allogeneic heart grafts from F344 rats (n = 4) heterotopically into Lewis recipients. On day 7 postoperatively, the transplanted hearts were harvested for ex vivo (1)H NMR spectroscopy and HR-MAS (1)H NMR spectroscopy...
October 2017: Transplantation Proceedings
https://www.readbyqxmd.com/read/28922919/efficient-vibrational-energy-transfer-through-covalent-bond-in-indigo-carmine-revealed-by-nonlinear-ir-spectroscopy
#8
Xuemei He, Pengyun Yu, Juan Zhao, Jianping Wang
Ultrafast vibrational relaxation and structural dynamics of indigo carmine in dimethylsulfoxide were examined using femtosecond pump-probe infrared and two-dimensional infrared (2D IR) spectroscopies. Using the intramolecularly hydrogen-bonded C=O and delocalized C=C stretching modes as infrared probes, local structural and dynamical variations of this blue dye molecule were observed. Energy relaxation of vibrationally excited C=O stretching mode was found to occur through covalent bond to the delocalized aromatic vibrational modes on the time scale of a few picoseconds or less...
September 18, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28922501/formation-and-structural-diversity-of-organo-functionalized-tin-silver-selenide-clusters
#9
Stefanie Dehnen, Niklas Rinn, Lukas Guggolz, Katharina Gries, Kerstin Volz, Jürgen Senker
When reacting the organic functionalized tin selenide clusters [(SnR1)3Se4Cl] (A, R1 = CMe2CH2C(O)Me) or [(SnR1)4Se6] (B) with (SiMe3)2Se and [Ag(PPh3)3Cl] at -78°C in CH2Cl2, a microcrystalline, intermediate (compound 1) precipitates, which was investigated by magic angle spinning (MAS) NMR spectroscopy, powder X-ray diffraction (PXRD), energy dispersive X-ray (EDX) spectroscopy, and quantum chemistry. From these studies, a suggestion about its identity was derived. Compound 1 re-dissolves under reorganization into the organo-functionalized Ag/Sn/Se cluster compound [Ag6(μ6 Se)(Ag8Se12){(R1Sn)2Se2}6] (2), or the mixed-valence cluster [(AgPPh3)2(SnIICl)2Se2{(R1SnIV)2Se2}2] (3), depending on the presence or the exclusion of daylight, respectively...
September 18, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28915495/impact-of-chemotherapy-on-metabolic-reprogramming-characterization-of-the-metabolic-profile-of-breast-cancer-mda-mb-231-cells-using-1-h-hr-mas-nmr-spectroscopy
#10
Roberta M Maria, Wanessa F Altei, Heloisa S Selistre-de-Araujo, Luiz A Colnago
Doxorubicin, cisplatin, and tamoxifen are part of many chemotherapeutic regimens. However, studies investigating the effect of chemotherapy on the metabolism of breast cancer cells are still limited. We used (1)H high-resolution magic angle spinning (HR-MAS) NMR spectroscopy to study the metabolic profile of human breast cancer MDA-MB-231 cells either untreated (control) or treated with tamoxifen, cisplatin, and doxorubicin. (1)H HR-MAS NMR single pulse spectra evidenced signals from all mobile cell compounds, including fatty acids (membranes), water-soluble proteins, and metabolites...
September 12, 2017: Journal of Pharmaceutical and Biomedical Analysis
https://www.readbyqxmd.com/read/28915318/applications-of-high-resolution-magic-angle-spinning-mrs-in-biomedical-studies-ii-human-diseases
#11
REVIEW
Christopher Dietz, Felix Ehret, Francesco Palmas, Lindsey A Vandergrift, Yanni Jiang, Vanessa Schmitt, Vera Dufner, Piet Habbel, Johannes Nowak, Leo L Cheng
High-resolution magic angle spinning (HRMAS) MRS is a powerful method for gaining insight into the physiological and pathological processes of cellular metabolism. Given its ability to obtain high-resolution spectra of non-liquid biological samples, while preserving tissue architecture for subsequent histopathological analysis, the technique has become invaluable for biochemical and biomedical studies. Using HRMAS MRS, alterations in measured metabolites, metabolic ratios, and metabolomic profiles present the possibility to improve identification and prognostication of various diseases and decipher the metabolomic impact of drug therapies...
September 15, 2017: NMR in Biomedicine
https://www.readbyqxmd.com/read/28914619/there-are-no-magic-bullets-in-hematopathology-even-immunostains-for-cd20-and-cd3-can-get-you-into-trouble
#12
Judith A Ferry
Immunohistochemistry is a powerful tool for the diagnosis and subclassification of hematolymphoid neoplasms. However, the expression of certain markers is not always as expected, and unusual patterns of staining can lead to misdiagnosis. CD20 and CD3 are our most commonly used markers for identification of B cells and T cells, respectively, and they almost always yield reliable, specific staining. This discussion focuses on diagnostic pitfalls related to the use of immunohistochemistry for CD20 and CD3 in hematopathology, and specifically on diagnostic challenges that arise when (1) CD20 is not expressed in B-cell lymphomas, when (2) CD20 is expressed in plasma cell neoplasms and T-cell lymphomas, and when (3) CD3 is expressed in B-cell lymphomas and Hodgkin lymphoma...
September 13, 2017: Advances in Anatomic Pathology
https://www.readbyqxmd.com/read/28913387/personality-traits-and-theory-of-mind-performance-data-of-a-spanish-sample-of-university-students
#13
José M Gavilán, Juan Haro
This article allows consulting the performance data of 96 Spanish university students in two personality questionnaires and two theory of mind (ToM) tasks. Personality dimensions were evaluated through the OPERAS questionnaire (Vigil-Colet et al., 2013) [1], which evaluates global personality through 5 scales: extraversion, agreeableness, conscientiousness, emotional stability, openness to experience, and the ESQUIZO-Q questionnaire (Fonseca-Pedrero et al., 2010) [2], which assesses schizotypy by means of 10 subscales: ideas of reference, magical thinking, unusual perceptual experiences, odd thinking and language, paranoid ideation, physical anhedonia, social anhedonia, odd behavior, lack of close friends, and excessive social anxiety...
October 2017: Data in Brief
https://www.readbyqxmd.com/read/28911823/towards-antibody-drug-conjugates-and-prodrug-strategies-with-extracellular-stimuli-responsive-drug-delivery-in-the-tumor-microenvironment-for-cancer-therapy
#14
REVIEW
Nicolas Joubert, Caroline Denevault-Sabourin, Francesca Bryden, Marie-Claude Viaud-Massuard
The design of innovative anticancer chemotherapies with superior antitumor efficacy and reduced toxicity continues to be a challenging endeavor. Recently, the success of Adcetris(®) and Kadcyla(®) made antibody-drug conjugates (ADCs) serious contenders to reach the envied status of Paul Ehrlich's "magic bullet". However, ADCs classically target overexpressed and internalizing antigens at the surface of cancer cells, and in solid tumors are associated with poor tumor penetration, insufficient targeting in heterogeneous tumors, and appearance of several resistance mechanisms...
August 23, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28911631/new-psychoactive-substances-of-natural-origin-a%C3%A2-brief-review
#15
REVIEW
Ling-Yi Feng, Altansuvd Battulga, Eunyoung Han, Heesun Chung, Jih-Heng Li
Plant-based drugs of abuse are as old as recorded human history. Although traditional addictive substances, such as opium, cannabis and coca, have been controlled by the United Nations anti-drug conventions, many, if not most, natural plants with addictive or abuse liability remain elusive. Therefore, the United Nations Office on Drugs and Crime (UNODC) has warned the emerging threat from new psychoactive substances (NPS), which are mostly derived or modified from the constituents of natural origin. For example, synthetic cannabinoids and synthetic cathinones are derived from the cannabis and khat plant, respectively...
July 2017: Journal of Food and Drug Analysis
https://www.readbyqxmd.com/read/28906511/association-of-cytokine-gene-polymorphism-with-peri-implantitis-risk
#16
Aleksandra Petkovic-Curcin, Katarina Zeljic, Bojana Cikota-Aleksic, Dragana Dakovic, Zoran Tatic, Zvonko Magic
PURPOSE: To investigate whether polymorphisms of cluster of differentiation 14 (CD14), tumor necrosis factor alpha (TNFα), interleukin (IL)6, IL10, and IL1ra genes are associated with the risk of peri-implantitis susceptibility in patients with dental implants in the Serbian population. MATERIALS AND METHODS: Isolated DNA from the blood was used for IL10-1082, TNFα-308, IL6-174, CD14-159, and interleukin 1 receptor antagonist (IL1ra) genotyping using polymerase chain reaction (PCR)-based methodology...
September 2017: International Journal of Oral & Maxillofacial Implants
https://www.readbyqxmd.com/read/28906122/tip-triggered-thermal-cascade-manipulation-of-magic-number-gold-fullerene-clusters-in-the-scanning-tunnelling-microscope
#17
Dogan Kaya, Deliang Bao, Richard E Palmer, Shixuan Du, Quanmin Guo
We demonstrate cascade manipulation between magic number gold-fullerene hybrid clusters by channelling thermal energy into a specific reaction pathway with a trigger from the tip of a scanning tunnelling microscope (STM). The (C60)m-Aun clusters, formed via self-assembly on the Au(111) surface, consist of n Au atoms and m C60 molecules; the three smallest stable clusters are (C60)7-Au19, (C60)10-Au35, and (C60)12-Au49. The manipulation cascade was initiated by driving the STM tip into the cluster followed by tip retraction...
September 18, 2017: Nano Letters
https://www.readbyqxmd.com/read/28906107/concepts-and-methods-of-solid-state-nmr-spectroscopy-applied-to-biomembranes
#18
Trivikram R Molugu, Soohyun Lee, Michael F Brown
Concepts of solid-state NMR spectroscopy and applications to fluid membranes are reviewed in this paper. Membrane lipids with (2)H-labeled acyl chains or polar head groups are studied using (2)H NMR to yield knowledge of their atomistic structures in relation to equilibrium properties. This review demonstrates the principles and applications of solid-state NMR by unifying dipolar and quadrupolar interactions and highlights the unique features offered by solid-state (2)H NMR with experimental illustrations. For randomly oriented multilamellar lipids or aligned membranes, solid-state (2)H NMR enables direct measurement of residual quadrupolar couplings (RQCs) due to individual C-(2)H-labeled segments...
September 14, 2017: Chemical Reviews
https://www.readbyqxmd.com/read/28905902/roads-towards-fault-tolerant-universal-quantum-computation
#19
Earl T Campbell, Barbara M Terhal, Christophe Vuillot
A practical quantum computer must not merely store information, but also process it. To prevent errors introduced by noise from multiplying and spreading, a fault-tolerant computational architecture is required. Current experiments are taking the first steps toward noise-resilient logical qubits. But to convert these quantum devices from memories to processors, it is necessary to specify how a universal set of gates is performed on them. The leading proposals for doing so, such as magic-state distillation and colour-code techniques, have high resource demands...
September 13, 2017: Nature
https://www.readbyqxmd.com/read/28900021/another-brick-in-the-wall-a-rhamnan-polysaccharide-trapped-inside-peptidoglycan-of-lactococcus-lactis
#20
Irina Sadovskaya, Evgeny Vinogradov, Pascal Courtin, Julija Armalyte, Mickael Meyrand, Efstathios Giaouris, Simon Palussière, Sylviane Furlan, Christine Péchoux, Stuart Ainsworth, Jennifer Mahony, Douwe van Sinderen, Saulius Kulakauskas, Yann Guérardel, Marie-Pierre Chapot-Chartier
Polysaccharides are ubiquitous components of the Gram-positive bacterial cell wall. In Lactococcus lactis, a polysaccharide pellicle (PSP) forms a layer at the cell surface. The PSP structure varies among lactococcal strains; in L. lactis MG1363, the PSP is composed of repeating hexasaccharide phosphate units. Here, we report the presence of an additional neutral polysaccharide in L. lactis MG1363 that is a rhamnan composed of α-l-Rha trisaccharide repeating units. This rhamnan is still present in mutants devoid of the PSP, indicating that its synthesis can occur independently of PSP synthesis...
September 12, 2017: MBio
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