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https://www.readbyqxmd.com/read/28441485/new-insights-into-the-reaction-paths-of-4-carboxybenzophenone-triplet-with-oligopeptides-containing-n-and-c-terminal-methionine-residues
#1
Piotr Filipiak, Krzysztof Bobrowski, Gordon L Hug, Dariusz Pogocki, Christian Schoneich, Bronislaw Marciniak
The oxidation processes of L-Met-(Pro)n-L-Met peptides that contain two Met residues located on the N and C termini and separated by a defined number (n = 0 - 4) of proline residues were investigated in aqueous solutions using laser flash photolysis. The use of such peptides allowed for distance control between the sulfur atoms located in the side chains of the Met residues. Interactions between side chains of the Met residues were probed by the observation of transients with σ*-type 2c-3e (S∴S)(+), (S∴N)(+) and/or (S∴O)(+)-bonds as well as of α-(alkylthio)alkyl radicals (αS)...
April 25, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28441484/fully-quantum-description-of-the-zundel-ion-combining-variational-quantum-monte-carlo-with-path-integral-langevin-dynamics
#2
Félix Mouhat, Sandro Sorella, Rodolphe Vuilleumier, Antonino Marco Saitta, Michele Casula
We introduce a novel approach for a fully quantum description of coupled electron-ion systems from first principles. It combines the variational quantum Monte Carlo solution of the electronic part with the path integral formalism for the quantum nuclear dynamics. On the one hand, the path integral molecular dynamics includes nuclear quantum effects by adding a set of fictitious classical particles (beads) aimed at reproducing nuclear quantum fluctuations via a harmonic kinetic term. On the other hand, variational quantum Monte Carlo can provide Born-Oppenheimer potential energy surfaces with a precision comparable to the most advanced post Hartree-Fock approaches, and with a favorable scaling with the system size...
April 25, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28441425/role-of-route-previewing-strategies-on-climbing-fluency-and-exploratory-movements
#3
Ludovic Seifert, Romain Cordier, Dominic Orth, Yoan Courtine, James L Croft
This study examined the role of route previewing strategies on climbing fluency and on exploratory movements of the limbs, in order to understand whether previewing helps people to perceive and to realize affordances. Eight inexperienced and ten experienced climbers previewed a 10 m high route of 5b difficulty on French scale, then climbed it with a top-rope as fluently as possible. Gaze behavior was collected from an eye tracking system during the preview and allowed us to determine the number of times they scanned the route, and which of four route previewing strategies (fragmentary, ascending, zigzagging, and sequence-of-blocks) they used...
2017: PloS One
https://www.readbyqxmd.com/read/28441129/medical-school-outreach-and-mentorship-for-rural-secondary-school-students-a-pilot-of-the-southwestern-ontario-medical-mentorship-program
#4
Maija A Robinson, Matt B Douglas-Vail, Jessica N Bryce, Theunis J van Zyl
INTRODUCTION: Rural communities in Canada face challenges with physician recruitment. Physicians from rural backgrounds are more likely to practise in rural areas; however, rural students are underrepresented in medical schools. To address this, the Southwestern Ontario Medical Mentorship Program (SWOMMP) was created to expose rural secondary school students to medical careers. METHODS: This pilot project involved a school-based interactive session run by rural medical students on paths to medicine, medical specialties and skills workshops of roughly 2...
2017: Canadian Journal of Rural Medicine
https://www.readbyqxmd.com/read/28441114/neural-circuitry-of-reward-prediction-error
#5
Mitsuko Watabe-Uchida, Neir Eshel, Naoshige Uchida
Dopamine neurons facilitate learning by calculating reward prediction error, or the difference between expected and actual reward. Despite two decades of research, it remains unclear how dopamine neurons make this calculation. Here we review studies that tackle this problem from a diverse set of approaches, from anatomy to electrophysiology to computational modeling and behavior. Several patterns emerge from this synthesis: that dopamine neurons themselves calculate reward prediction error, rather than inherit it passively from upstream regions; that they combine multiple separate and redundant inputs, which are themselves interconnected in a dense recurrent network; and that despite the complexity of inputs, the output from dopamine neurons is remarkably homogeneous and robust...
April 24, 2017: Annual Review of Neuroscience
https://www.readbyqxmd.com/read/28441014/chemistry-inspired-adaptable-framework-structures
#6
Zhiguo Xia, Kenneth R Poeppelmeier
Adaptable crystalline frameworks are important in modern solid-state chemistry as they are able to accommodate a wide range of elements, oxidation states, and stoichiometries. Owing to this ability, such adaptable framework structures are emerging as the prototypes for technologically important advanced functional materials. In this Account, the idea of cosubstitution is explored as a useful "pairing" concept that can potentially lead to the creation of many new members of one particular framework structure...
April 25, 2017: Accounts of Chemical Research
https://www.readbyqxmd.com/read/28441005/plasma-activated-copper-nanocube-catalysts-for-efficient-carbon-dioxide-electroreduction-to-hydrocarbons-and-alcohols
#7
Dunfeng Gao, Ioannis Zegkinoglou, Nuria J Divins, Fabian Scholten, Ilya Sinev, Philipp Grosse, Beatriz Roldan Cuenya
Carbon dioxide electroreduction to chemicals and fuels powered by renewable energy sources is considered a promising path to address climate change and energy storage needs. We have developed highly active and selective copper (Cu) nanocube catalysts with tunable Cu(100) facet and oxygen/chlorine ion content by low-pressure plasma pre-treatments. These catalysts display lower overpotentials and higher ethylene, ethanol and n-propanol selectivity, resulting in a maximum Faradaic efficiency (FE) of ~73% for C2 and C3 products...
April 25, 2017: ACS Nano
https://www.readbyqxmd.com/read/28440866/a-prospective-comparison-of-how-the-level-of-response-to-alcohol-and-impulsivity-relate-to-future-dsm-iv-alcohol-problems-in-the-coga-youth-panel
#8
Marc A Schuckit, Tom L Smith, George Danko, Robert Anthenelli, Lara Schoen, Mari Kawamura, John Kramer, Danielle M Dick, Zoe Neale, Samuel Kuperman, Vivia McCutcheon, Andrey P Anokhin, Victor Hesselbrock, Michie Hesselbrock, Kathleen Bucholz
BACKGROUND: Alcohol problems reflect both environmental and genetic characteristics that often operate through endophenotypes like low levels of response (low LRs) to alcohol and higher impulsivity. Relationships of these preexisting characteristics to alcohol problems have been studied, but few analyses have included both low LR and impulsivity in the same model. METHODS: We extracted prospective data from 1,028 participants in the Prospective Youth Sample of the Collaborative Study for the Genetics of Alcoholism (COGA)...
April 25, 2017: Alcoholism, Clinical and Experimental Research
https://www.readbyqxmd.com/read/28440652/an-experimental-and-theoretical-study-of-the-thermal-decomposition-of-c4h6-isomers
#9
James Philip Andrew Lockhart, C Franklin Goldsmith, John Batista Randazzo, Branko Ruscic, Robert Simon Tranter
The chemistry of small unsaturated hydrocarbons, such as 1,3-butadiene (1,3-C4H6), 1,2-butadiene (1,2-C4H6), 2-butyne (2-C4H6) and 1-butyne (1-C4H6), is of central importance to the modeling of combustion systems. These species are important intermediates in combustion processes, and yet their high-temperature chemistry remains poorly understood, with various dissociation and isomerization pathways proposed in the literature. Here we investigate the thermal decompositions of 1,3-C4H6, 1,2-C4H6, 2-C4H6 and 1-C4H6 inside a diaphragmless shock tube, at post shock total pressures of 26-261 Torr and temperatures ranging from 1428-2354 K, using laser schlieren densitometry...
April 25, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28440628/edaphic-conditions-regulate-denitrification-directly-and-indirectly-by-altering-denitrifier-abundance-in-wetlands-along-the-han-river-china
#10
Ziqian Xiong, Laodong Guo, Quanfa Zhang, Guihua Liu, Wenzhi Liu
Riparian wetlands play a critical role in retaining nitrogen (N) from upland runoff and improving river water quality, mainly through biological processes such as soil denitrification. However, the relative contribution of abiotic and biotic factors to riparian denitrification capacity remains elusive. Here we report the spatio-temporal dynamics of potential and unamended soil denitrification rates in 20 wetlands along the Han River, an important water source in central China. We also quantified the abundance of soil denitrifying microorganisms using nirK and nirS genes...
April 25, 2017: Environmental Science & Technology
https://www.readbyqxmd.com/read/28440622/understanding-carbapenem-translocation-through-occd3-opdp-of-pseudomonas-aeruginosa
#11
Gowrishankar Soundararajan, Satya Prathyusha Bhamidimarri, Mathias Winterhalter
Pseudomonas aeruginosa utilizes a plethora of substrate specific channels for the uptake of small nutrients. OccD3 (OpdP or PA4501) is an OprD like arginine uptake channel of P. aeruginosa whose role has been implicated in carbapenem uptake. To understand the mechanism of selective permeation we reconstituted single OccD3 channels in planar lipid bilayer and characterized the interaction with Imipenem and Meropenem analyzing the ion current fluctuation in presence of substrates. We performed point mutations in the constriction region of OccD3 to understand the binding and translocation of antibiotic in OccD3...
April 25, 2017: ACS Chemical Biology
https://www.readbyqxmd.com/read/28440366/improved-electrical-conductivity-of-tpu-carbon-black-composites-by-addition-of-copa-and-selective-localization-of-carbon-black-at-the-interface-of-sea-island-structured-polymer-blends
#12
Qiyan Zhang, Jingxia Wang, Jian Yu, Zhao-Xia Guo
The electrical percolation threshold of carbon black (CB) in thermoplastic polyurethane (TPU) decreases by 46% with the incorporation of 20 wt% polyamide copolymer (COPA) through selective localization of CB particles at the interface of sea-island structured TPU/COPA blends. Composites with a composition of TPU/20 wt% COPA/9 wt% CB were prepared by four different mixing sequences and their morphologies were investigated by FESEM and TEM. The majority of CB particles were observed at the interface of sea-island structured blends irrespective of the compounding sequence used, although the percentage of CB particles at the interface is considerably less in the composite prepared by adding COPA to premixed TPU/CB...
April 25, 2017: Soft Matter
https://www.readbyqxmd.com/read/28439563/mechanism-of-vps4-hexamer-function-revealed-by-cryo-em
#13
Min Su, Emily Z Guo, Xinqiang Ding, Yan Li, Jeffrey T Tarrasch, Charles L Brooks, Zhaohui Xu, Georgios Skiniotis
Vps4 is a member of AAA(+) ATPase (adenosine triphosphatase associated with diverse cellular activities) that operates as an oligomer to disassemble ESCRT-III (endosomal sorting complex required for transport III) filaments, thereby catalyzing the final step in multiple ESCRT-dependent membrane remodeling events. We used electron cryo-microscopy to visualize oligomers of a hydrolysis-deficient Vps4 (vacuolar protein sorting-associated protein 4) mutant in the presence of adenosine 5'-triphosphate (ATP). We show that Vps4 subunits assemble into an asymmetric hexameric ring following an approximate helical path that sequentially stacks substrate-binding loops along the central pore...
April 2017: Science Advances
https://www.readbyqxmd.com/read/28438995/csilsfm-combines-light-sheet-fluorescence-microscopy-and-coherent-structured-illumination-for-a-lateral-resolution-below-100-nm
#14
Bo-Jui Chang, Victor Didier Perez Meza, Ernst H K Stelzer
Light-sheet-based fluorescence microscopy (LSFM) features optical sectioning in the excitation process. It minimizes fluorophore bleaching as well as phototoxic effects and provides a true axial resolution. The detection path resembles properties of conventional fluorescence microscopy. Structured illumination microscopy (SIM) is attractive for superresolution because of its moderate excitation intensity, high acquisition speed, and compatibility with all fluorophores. We introduce SIM to LSFM because the combination pushes the lateral resolution to the physical limit of linear SIM...
April 24, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28438511/nitric-oxide-inhibits-the-mitochondrial-carnitine-acylcarnitine-carrier-through-reversible-s-nitrosylation-of-cysteine-136
#15
Annamaria Tonazzi, Nicola Giangregorio, Lara Console, Annalisa De Palma, Cesare Indiveri
S-nitrosylation of the mitochondrial Carnitine/Acylcarnitine transporter (CACT) has been investigated on the native and the recombinant proteins reconstituted in proteoliposomes, and on intact mitochondria. The widely-used NO-releasing compound, GSNO, strongly inhibited the antiport measured in proteoliposomes reconstituted with the native CACT from rat liver mitochondria or the recombinant rat CACT over-expressed in E. coli. Inhibition was reversed by the reducing agent dithioerithritol, indicating a reaction mechanism based on nitrosylation of Cys residues of the CACT...
April 21, 2017: Biochimica et Biophysica Acta
https://www.readbyqxmd.com/read/28438386/catabolism-of-antibody-drug-conjugates-and-characterization-methods
#16
REVIEW
Mohammad Shadid, Stephen Bowlin, Jayaprakasam Bolleddula
Antibody drug conjugates (ADCs) are large molecule therapeutics in which a cytotoxic payload is conjugated to a monoclonal antibody (mAb) via a linker. The molecules are designed to selectively bind to target-expressing cells, thus delivering therapeutic agents directly to the tumor. Chemical and enzymatic stability prior to reaching the target is an important factor for ADCs since it impacts their safety, efficacy, and pharmacokinetics (PK). One of the main reasons for off-target effects of ADCs is premature release of cytotoxic agents, either in the blood stream or at non-specific sites...
April 11, 2017: Bioorganic & Medicinal Chemistry
https://www.readbyqxmd.com/read/28438299/can-gene-editing-and-silencing-technologies-play-a-role-in-the-treatment-of-head-and-neck-cancer
#17
REVIEW
Mushfiq H Shaikh, Daniel T W Clarke, Newell W Johnson, Nigel A J McMillan
Conventional treatment strategies have done little to improve the prognosis or disease-free survival in head and neck cancer (HNC) patients. Recent progress in our understanding of molecular aspects of head and neck squamous cell carcinoma (HNSCC) has provided insights into the potential use of molecular targeted therapies in combination with current treatment strategies. Here we review the current understanding of treatment modalities for both HPV-positive and HPV-negative HNSCCs with the potential to use gene editing and silencing technologies therapeutically...
May 2017: Oral Oncology
https://www.readbyqxmd.com/read/28438183/semaphorin-plexin-signaling-influences-early-ventral-telencephalic-development-and-thalamocortical-axon-guidance
#18
Manuela D Mitsogiannis, Graham E Little, Kevin J Mitchell
BACKGROUND: Sensory processing relies on projections from the thalamus to the neocortex being established during development. Information from different sensory modalities reaching the thalamus is segregated into specialized nuclei, whose neurons then send inputs to cognate cortical areas through topographically defined axonal connections. Developing thalamocortical axons (TCAs) normally approach the cortex by extending through the subpallium; here, axonal navigation is aided by distributed guidance cues and discrete cell populations, such as the corridor neurons and the internal capsule (IC) guidepost cells...
April 24, 2017: Neural Development
https://www.readbyqxmd.com/read/28438144/development-and-effectiveness-of-a-mobile-phone-application-conducting-health-behavioral-intervention-among-men-who-have-sex-with-men-a-randomized-controlled-trial-study-protocol
#19
Jin Yan, Aidi Zhang, Liang Zhou, Zhulin Huang, Pan Zhang, Guoli Yang
BACKGROUND: Behavioral intervention is a key approach to HIV prevention among men who have sex with men (MSM). Widespread use of mobile phones provide us with novel opportunities to decrease HIV infection and transmission of MSM. The objective of the study was to design and develop a mobile phone application (app) aims to conduct behavioral intervention to MSM and to evaluate the efficacy of the app-based intervention compared to usual care, to analyze cost-effectiveness and mechanism of the intervention...
April 24, 2017: BMC Public Health
https://www.readbyqxmd.com/read/28437986/control-and-design-heat-flux-bending-in-thermal-devices-with-transformation-optics
#20
Guoqiang Xu, Haochun Zhang, Yan Jin, Sen Li, Yao Li
We propose a fundamental latent function of control heat transfer and heat flux density vectors at random positions on thermal materials by applying transformation optics. The expressions for heat flux bending are obtained, and the factors influencing them are investigated in both 2D and 3D cloaking schemes. Under certain conditions, more than one degree of freedom of heat flux bending exists corresponding to the temperature gradients of the 3D domain. The heat flux path can be controlled in random space based on the geometrical azimuths, radial positions, and thermal conductivity ratios of the selected materials...
April 17, 2017: Optics Express
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