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https://www.readbyqxmd.com/read/27908126/communication-multipole-approximations-of-distant-pair-energies-in-local-correlation-methods-with-pair-natural-orbitals
#1
Hans-Joachim Werner
The accuracy of multipole approximations for distant pair energies in local second-order Møller-Plesset perturbation theory (LMP2) as introduced by Hetzer et al. [Chem. Phys. Lett. 290, 143 (1998)] is investigated for three chemical reactions involving molecules with up to 92 atoms. Various iterative and non-iterative approaches are compared, using different energy thresholds for distant pair selection. It is demonstrated that the simple non-iterative dipole-dipole approximation, which has been used in several recent pair natural orbitals (PNO)-LMP2 and PNO-LCCSD (local coupled-cluster with singles and doubles) methods, may underestimate the distant pair energies by up to 50% and can lead to significant errors in relative energies, unless very tight thresholds are used...
November 28, 2016: Journal of Chemical Physics
https://www.readbyqxmd.com/read/27899901/association-of-aryl-hydrocarbon-receptor-related-gene-variants-with-the-severity-of-autism-spectrum-disorders
#2
Takashi X Fujisawa, Shota Nishitani, Ryoichiro Iwanaga, Junko Matsuzaki, Chisato Kawasaki, Mamoru Tochigi, Tsukasa Sasaki, Nobumasa Kato, Kazuyuki Shinohara
Exposure to environmental chemicals, such as dioxin, is known to have adverse effects on the homeostasis of gonadal steroids, thereby potentially altering the sexual differentiation of the brain to express autistic traits. Dioxin-like chemicals act on the aryl hydrocarbon receptor (AhR), polymorphisms, and mutations of AhR-related gene may exert pathological influences on sexual differentiation of the brain, causing autistic traits. To ascertain the relationship between AhR-related gene polymorphisms and autism susceptibility, we identified genotypes of them in patients and controls and determined whether there are different gene and genotype distributions between both groups...
2016: Frontiers in Psychiatry
https://www.readbyqxmd.com/read/27897401/copper-catalyzed-alkoxycarbonylation-of-alkanes-with-alcohols
#3
Xiao-Feng Wu, Yahui Li, Changsheng Wang, Fengxiang Zhu, Zechao Wang, Pierre H Dixneuf
Esters are important chemicals widely used in various areas and alkoxycarbonylation represents one of the most powerful tools for their synthesis. In this communication, we developed a novel copper-catalyzed carbonylative procedure for the synthesis of aliphatic esters from cycloalkanes and alcohols. Through direct activation of the C(sp3)-H bond of alkanes and with alcohols as the nucleophiles, the desired esters were prepared in moderate to good yields. Paraformaldehyde can also be applied for in situ alcohol generation by radical trapping, and moderate yields of the corresponding esters can be produced...
November 29, 2016: ChemSusChem
https://www.readbyqxmd.com/read/27895820/sleep-circadian-dysrhythmia-obesity-and-diabetes
#4
REVIEW
Gumpeny Ramachandra Sridhar, Narasimhadevara Santhi Nirmala Sanjana
Synchrony of biological processes with environmental cues developed over millennia to match growth, reproduction and senescence. This entails a complex interplay of genetic, metabolic, chemical, light, hormonal and hedonistic factors across life forms. Sleep is one of the most prominent rhythms where such a match is established. Over the past 100 years or so, it has been possible to disturb the synchrony between sleep-wake cycle and environmental cues. Development of electric lights, shift work and continual accessibility of the internet has disrupted this match...
November 15, 2016: World Journal of Diabetes
https://www.readbyqxmd.com/read/27894417/oral-transfer-of-chemical-cues-growth-proteins-and-hormones-in-social-insects
#5
Adria C LeBoeuf, Patrice Waridel, Colin S Brent, Andre N Gonc Alves, Laure Menin, Daniel Ortiz, Oksana Riba-Grognuz, Akiko Koto, Zamira G Soares, Eyal Privman, Eric A Miska, Richard Benton, Laurent Keller
Social insects frequently engage in oral fluid exchange - trophallaxis - between adults, and between adults and larvae. Although trophallaxis is widely considered a food-sharing mechanism, we hypothesized that endogenous components of this fluid might underlie a novel means of chemical communication between colony members. Through protein and small- molecule mass spectrometry and RNA sequencing, we found that trophallactic fluid in the ant Camponotus floridanus contains a set of specific digestion- and non-digestion related proteins, as well as hydrocarbons, microRNAs, and a key developmental regulator, juvenile hormone...
November 29, 2016: ELife
https://www.readbyqxmd.com/read/27894276/small-proteins-in-cyanobacteria-provide-a-paradigm-for-the-functional-analysis-of-the-bacterial-micro-proteome
#6
Desiree Baumgartner, Matthias Kopf, Stephan Klähn, Claudia Steglich, Wolfgang R Hess
BACKGROUND: Despite their versatile functions in multimeric protein complexes, in the modification of enzymatic activities, intercellular communication or regulatory processes, proteins shorter than 80 amino acids (μ-proteins) are a systematically underestimated class of gene products in bacteria. Photosynthetic cyanobacteria provide a paradigm for small protein functions due to extensive work on the photosynthetic apparatus that led to the functional characterization of 19 small proteins of less than 50 amino acids...
November 28, 2016: BMC Microbiology
https://www.readbyqxmd.com/read/27889520/profiling-of-volatile-organic-compounds-released-from-individual-intact-juvenile-and-mature-citrus-leaves
#7
Nabil Killiny, Shelley E Jones
Plants release volatiles to communicate with each other and to attract or repel insects. The methods used to collect volatiles are varied. Here, we describe a simple solvent-less, solid phase microextraction-based method to collect the volatiles released from intact citrus leaves. We were able to collect up to 39 volatiles from both juvenile and mature leaves. Our results indicated that juvenile leaves produced both monoterpenes and sesquiterpenes, and while mature leaves continued to produce a variety of monoterpenes, their release of sesquiterpenes decreased dramatically...
November 12, 2016: Journal of Plant Physiology
https://www.readbyqxmd.com/read/27889088/osteoblast-cellular-activity-on-low-elastic-modulus-ti-24nb-4zr-8sn-alloy
#8
K C Nune, R D K Misra, S J Li, Y L Hao, R Yang
OBJECTIVES: Low modulus β-titanium alloys with non-toxic alloying elements are envisaged to provide good biocompatibility and alleviate the undesired stress shielding effect. The objective of this study is to fundamentally elucidate the biological response of novel high strength-low elastic modulus Ti2448 alloy through the study of bioactivity and osteoblast cell functions. METHODS: Characterization techniques such as SEM, EDX, XRD, and fluorescence microscopy were utilized to analyze the microstructure, morphology, chemical composition, and cell adhesion...
November 23, 2016: Dental Materials: Official Publication of the Academy of Dental Materials
https://www.readbyqxmd.com/read/27881826/a-soft-wearable-microfluidic-device-for-the-capture-storage-and-colorimetric-sensing-of-sweat
#9
Ahyeon Koh, Daeshik Kang, Yeguang Xue, Seungmin Lee, Rafal M Pielak, Jeonghyun Kim, Taehwan Hwang, Seunghwan Min, Anthony Banks, Philippe Bastien, Megan C Manco, Liang Wang, Kaitlyn R Ammann, Kyung-In Jang, Phillip Won, Seungyong Han, Roozbeh Ghaffari, Ungyu Paik, Marvin J Slepian, Guive Balooch, Yonggang Huang, John A Rogers
Capabilities in health monitoring enabled by capture and quantitative chemical analysis of sweat could complement, or potentially obviate the need for, approaches based on sporadic assessment of blood samples. Established sweat monitoring technologies use simple fabric swatches and are limited to basic analysis in controlled laboratory or hospital settings. We present a collection of materials and device designs for soft, flexible, and stretchable microfluidic systems, including embodiments that integrate wireless communication electronics, which can intimately and robustly bond to the surface of the skin without chemical and mechanical irritation...
November 23, 2016: Science Translational Medicine
https://www.readbyqxmd.com/read/27876889/harnessing-hyperthermostable-lactonase-from-sulfolobus-solfataricus-for-biotechnological-applications
#10
Benjamin Rémy, Laure Plener, Laetitia Poirier, Mikael Elias, David Daudé, Eric Chabrière
Extremozymes have gained considerable interest as they could meet industrial requirements. Among these, SsoPox is a hyperthermostable enzyme isolated from the archaeon Sulfolobus solfataricus. This enzyme is a lactonase catalyzing the hydrolysis of acyl-homoserine lactones; these molecules are involved in Gram-negative bacterial communication referred to as quorum sensing. SsoPox exhibits promiscuous phosphotriesterase activity for the degradation of organophosphorous chemicals including insecticides and chemical warfare agents...
November 23, 2016: Scientific Reports
https://www.readbyqxmd.com/read/27870840/single-nanotube-tracking-reveals-the-nanoscale-organization-of-the-extracellular-space-in-the-live-brain
#11
Antoine G Godin, Juan A Varela, Zhenghong Gao, Noémie Danné, Julien P Dupuis, Brahim Lounis, Laurent Groc, Laurent Cognet
The brain is a dynamic structure with the extracellular space (ECS) taking up almost a quarter of its volume. Signalling molecules, neurotransmitters and nutrients transit via the ECS, which constitutes a key microenvironment for cellular communication and the clearance of toxic metabolites. The spatial organization of the ECS varies during sleep, development and aging and is probably altered in neuropsychiatric and degenerative diseases, as inferred from electron microscopy and macroscopic biophysical investigations...
November 21, 2016: Nature Nanotechnology
https://www.readbyqxmd.com/read/27868126/new-insights-into-mammalian-signaling-pathways-using-microfluidic-pulsatile-inputs-and-mathematical-modeling
#12
REVIEW
M Sumit, S Takayama, J J Linderman
Temporally modulated input mimics physiology. This chemical communication strategy filters the biochemical noise through entrainment and phase-locking. Under laboratory conditions, it also expands the observability space for downstream responses. A combined approach involving microfluidic pulsatile stimulation and mathematical modeling has led to deciphering of hidden/unknown temporal motifs in several mammalian signaling pathways and has provided mechanistic insights, including how these motifs combine to form distinct band-pass filters and govern fate regulation under dynamic microenvironment...
November 21, 2016: Integrative Biology: Quantitative Biosciences From Nano to Macro
https://www.readbyqxmd.com/read/27867010/quorum-sensing-controls-adaptive-immunity-through-the-regulation-of-multiple-crispr-cas-systems
#13
Adrian G Patterson, Simon A Jackson, Corinda Taylor, Gary B Evans, George P C Salmond, Rita Przybilski, Raymond H J Staals, Peter C Fineran
Bacteria commonly exist in high cell density populations, making them prone to viral predation and horizontal gene transfer (HGT) through transformation and conjugation. To combat these invaders, bacteria possess an arsenal of defenses, such as CRISPR-Cas adaptive immunity. Many bacterial populations coordinate their behavior as cell density increases, using quorum sensing (QS) signaling. In this study, we demonstrate that QS regulation results in increased expression of the type I-E, I-F, and III-A CRISPR-Cas systems in Serratia cells in high-density populations...
November 16, 2016: Molecular Cell
https://www.readbyqxmd.com/read/27865670/radiation-damage-to-neuronal-cells-simulating-the-energy-deposition-and-water-radiolysis-in-a-small-neural-network
#14
Oleg V Belov, Munkhbaatar Batmunkh, Sébastien Incerti, Oidov Lkhagva
Radiation damage to the central nervous system (CNS) has been an on-going challenge for the last decades primarily due to the issues of brain radiotherapy and radiation protection for astronauts during space travel. Although recent findings revealed a number of molecular mechanisms associated with radiation-induced impairments in behaviour and cognition, some uncertainties exist in the initial neuronal cell injury leading to the further development of CNS malfunction. The present study is focused on the investigation of early biological damage induced by ionizing radiations in a sample neural network by means of modelling physico-chemical processes occurring in the medium after exposure...
November 16, 2016: Physica Medica: PM
https://www.readbyqxmd.com/read/27863177/using-a-redox-modality-to-connect-synthetic-biology-to-electronics-hydrogel-based-chemo-electro-signal-transduction-for-molecular-communication
#15
Yi Liu, Chen-Yu Tsao, Eunkyoung Kim, Tanya Tschirhart, Jessica L Terrell, William E Bentley, Gregory F Payne
A hydrogel-based dual film coating is electrofabricated for transducing bio-relevant chemical information into electronical output. The outer film has a synthetic biology construct that recognizes an external molecular signal and transduces this input into the expression of an enzyme that converts redox-inactive substrate into a redox-active intermediate, which is detected through an amplification mechanism of the inner redox-capacitor film.
November 18, 2016: Advanced Healthcare Materials
https://www.readbyqxmd.com/read/27858529/who-s-responsible-media-framing-of-pediatric-environmental-health-and-mothers-perceptions-of-accountability
#16
Susan Mello, Andy S L Tan
How the media frames issues of environmental health may affect mothers' views of who is responsible for addressing environmental risks to pediatric health and, ultimately, their protective behaviors. This article describes how information-oriented media sources attribute responsibility for such risks and examines associations between mothers' routine media exposure, or scanning, and perceptions of responsibility. First, a content analysis was conducted on a sample of 474 media stories (i.e., Associated Press, parenting magazines, and websites) about childhood exposure to environmental chemicals over a 6-month period (September 2012-February 2013)...
November 18, 2016: Journal of Health Communication
https://www.readbyqxmd.com/read/27854251/nociceptive-trp-channels-sensory-detectors-and-transducers-in-multiple-pain-pathologies
#17
REVIEW
Aaron D Mickle, Andrew J Shepherd, Durga P Mohapatra
Specialized receptors belonging to the transient receptor potential (TRP) family of ligand-gated ion channels constitute the critical detectors and transducers of pain-causing stimuli. Nociceptive TRP channels are predominantly expressed by distinct subsets of sensory neurons of the peripheral nervous system. Several of these TRP channels are also expressed in neurons of the central nervous system, and in non-neuronal cells that communicate with sensory nerves. Nociceptive TRPs are activated by specific physico-chemical stimuli to provide the excitatory trigger in neurons...
November 14, 2016: Pharmaceuticals
https://www.readbyqxmd.com/read/27853577/chemical-communication-is-not-sufficient-to-explain-reproductive-inhibition-in-the-bumblebee-bombus-impatiens
#18
Mario Padilla, Etya Amsalem, Naomi Altman, Abraham Hefetz, Christina M Grozinger
Reproductive division of labour is a hallmark of eusociality, but disentangling the underlying proximate mechanisms can be challenging. In bumblebees, workers isolated from the queen can activate their ovaries and lay haploid, male eggs. We investigated if volatile, contact, visual or behavioural cues produced by the queen or brood mediate reproductive dominance in Bombus impatiens. Exposure to queen-produced volatiles, brood-produced volatiles and direct contact with pupae did not reduce worker ovary activation; only direct contact with the queen could reduce ovary activation...
October 2016: Royal Society Open Science
https://www.readbyqxmd.com/read/27847172/novel-systematic-detergent-screening-method-for-membrane-proteins-solubilization
#19
Elodie Desuzinges Mandon, Morgane Agez, Rebecca Pellegrin, Sébastien Igonet, Anass Jawhari
Membrane proteins play crucial role in many cellular processes including cell adhesion, cell-cell communication, signal transduction and transport. To better understand the molecular basis of such central biological machines and in order to specifically study their biological and medical role, it is necessary to extract them from their membrane environment. To do so, it is challenging to find the best solubilization condition. Here we describe, a systematic screening method called BMSS (Biotinylated Membranes Solubilization & Separation) that allow screening 96 conditions at once...
November 12, 2016: Analytical Biochemistry
https://www.readbyqxmd.com/read/27846697/communication-chemisorption-of-muonium-on-gold-nanoparticles-a-sensitive-new-probe-of-surface-magnetism-and-reactivity
#20
M H Dehn, D J Arseneau, P Böni, M D Bridges, T Buck, D L Cortie, D G Fleming, J A Kelly, W A MacFarlane, M J MacLachlan, R M L McFadden, G D Morris, P-X Wang, J Xiao, V M Zamarion, R F Kiefl
Chemisorption of muonium onto the surface of gold nanoparticles has been observed. Muonium (μ(+)e(-)), a light hydrogen-like atom, reacts chemically with uncapped 7 nm gold nanoparticles embedded in mesoporous silica (SBA-15) with a strong temperature-dependent rate. The addition rate is fast enough to allow coherent spin transfer into a diamagnetic muon state on the nanoparticle surface. The muon is well established as a sensitive probe of static or slowly fluctuating magnetic fields in bulk matter. These results represent the first muon spin rotation signal on a nanoparticle surface or any metallic surface...
November 14, 2016: Journal of Chemical Physics
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