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https://www.readbyqxmd.com/read/28424571/metabolic-vulnerability-in-the-neurodegenerative-disease-glaucoma
#1
REVIEW
Denise M Inman, Mohammad Harun-Or-Rashid
Axons can be several orders of magnitude longer than neural somas, presenting logistical difficulties in cargo trafficking and structural maintenance. Keeping the axon compartment well supplied with energy also presents a considerable challenge; even seemingly subtle modifications of metabolism can result in functional deficits and degeneration. Axons require a great deal of energy, up to 70% of all energy used by a neuron, just to maintain the resting membrane potential. Axonal energy, in the form of ATP, is generated primarily through oxidative phosphorylation in the mitochondria...
2017: Frontiers in Neuroscience
https://www.readbyqxmd.com/read/28424529/surface-dependent-scenarios-for-dissolution-driven-motion-of-growing-droplets
#2
Stefano Curiotto, Frédéric Leroy, Fabien Cheynis, Pierre Müller
Nano-droplets on a foreign substrate have received increasing attention because of their technological possible applications, for instance to catalyse the growth of nanowires. In some cases the droplets can move as a result of a reaction with the substrate. In this work we show that the substrate orientation, the surface morphology and the shape of the pits etched in the substrate by the droplets affect the droplet motion, so that a single mechanism (droplet-induced substrate dissolution) may lead to several unexpected droplet dynamics...
April 19, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28420713/acute-versus-chronic-exposure-to-high-fat-diet-leads-to-distinct-regulation-of-pka
#3
Edra London, Maria Nesterova, Constantine A Stratakis
The cAMP-dependent protein kinase (PKA) is an essential regulator of lipid and glucose metabolism that plays a critical role in energy homeostasis. The impact of diet on PKA signaling has not been defined, although perturbations in individual PKA subunits are associated with changes in adiposity, physical activity, and energy intake in mice and humans. We hypothesized that a high fat diet (HFD) would elicit peripheral and central alterations in the PKA system that would differ depending on length of exposure to HFD; these differences could protect against or promote diet-induced obesity (DIO)...
April 18, 2017: Journal of Molecular Endocrinology
https://www.readbyqxmd.com/read/28413691/proton-transfer-in-the-catalytic-cycle-of-nife-hydrogenases-insight-from-vibrational-spectroscopy
#4
REVIEW
Philip A Ash, Ricardo Hidalgo, Kylie A Vincent
Catalysis of H2 production and oxidation reactions is critical in renewable energy systems based around H2 as a clean fuel, but the present reliance on platinum-based catalysts is not sustainable. In nature, H2 is oxidized at minimal overpotential and high turnover frequencies at [NiFe] catalytic sites in hydrogenase enzymes. Although an outline mechanism has been established for the [NiFe] hydrogenases involving heterolytic cleavage of H2 followed by a first and then second transfer of a proton and electron away from the active site, details remain vague concerning how the proton transfers are facilitated by the protein environment close to the active site...
April 7, 2017: ACS Catalysis
https://www.readbyqxmd.com/read/28409849/comparing-the-performance-of-td-dft-and-sac-ci-methods-in-the-description-of-excited-states-potential-energy-surfaces-an-excited-state-proton-transfer-reaction-as-case-study
#5
Marika Savarese, Umberto Raucci, Ryoichi Fukuda, Carlo Adamo, Masahiro Ehara, Nadia Rega, Ilaria Ciofini
The performances, in the description of excited state potential energy surfaces, of several density functional approximations representative of the currently most applied exchange correlation functionals' families have been tested with respect to post Hartree-Fock references (here Symmetry Adapted Cluster-Configuration Interaction results). An experimentally well-characterized intermolecular proton transfer reaction has been considered as test case. The computed potential energy profiles were analyzed both in the gas phase and in toluene solution, here represented as a polarizable continuum model...
May 30, 2017: Journal of Computational Chemistry
https://www.readbyqxmd.com/read/28390153/on-the-fine-tuning-of-the-excited-state-intramolecular-proton-transfer-esipt-process-in-2-2-hydroxybenzofuran-benzazole-hbbx-dyes
#6
Elodie Heyer, Karima Benelhadj, Simon Budzák, Denis Jacquemin, Julien Massue, Gilles Ulrich
In this article, a full investigation of the optical properties and first-principle calculations of a large series of original 2-(2'-Hydroxybenzofuran)benzazole (HBBX) dyes is described. The electronic substitution on the π-conjugated core of the fluorophores but also the nature of the heteroatom (O,S or N) was extensively varied in order to assess the necessary parameters to trigger a partial frustration of the Excited-State Intramolecular Proton Transfer (ESIPT) process, resulting in the emission of both tautomers, i...
April 8, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28388089/critical-comparison-of-biomembrane-force-fields-protein-lipid-interactions-at-the-membrane-interface
#7
Angelica Sandoval-Perez, Kristyna Pluhackova, Rainer A Böckmann
Molecular dynamics (MD) simulations offer the possibility to study biological processes at high spatial and temporal resolution often not reachable by experiments. Corresponding biomolecular force field parameters have been developed for a wide variety of molecules ranging from inorganic ligands and small organic molecules over proteins and lipids to nucleic acids. Force fields have typically been parametrized and validated on thermodynamic observables and structural characteristics of individual compounds, e...
April 20, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28386893/cheap-non-toxic-non-corrosive-method-of-glass-cleaning-evaluated-by-contact-angle-afm-and-sem-edx-measurements
#8
Tania Dey, Daragh Naughton
Glass surface cleaning is the very first step in advanced coating deposition and it also finds use in conserving museum objects. However, most of the wet chemical methods of glass cleaning use toxic and corrosive chemicals like concentrated sulfuric acid (H2SO4), piranha (a mixture of concentrated sulfuric acid and 30% hydrogen peroxide), and hydrogen fluoride (HF). On the other hand, most of the dry cleaning techniques like UV-ozone, plasma, and laser treatment require costly instruments. In this report, five eco-friendly wet chemical methods of glass cleaning were evaluated in terms of contact angle (measured by optical tensiometer), nano-scale surface roughness (measured by atomic force microscopy or AFM), and elemental composition (measured by energy dispersive x-ray spectroscopy or SEM-EDX)...
April 6, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/28362276/characterization-of-fluorine-centred-f-o-%C3%AF-hole-interactions-in-the-solid-state
#9
Abhishek Sirohiwal, Venkatesha R Hathwar, Dhananjay Dey, Roshni Regunathan, Deepak Chopra
In the current study, the crystal structure of 1-(3-nitrophenyl)-2,2,2-trifluoroethanone (A1) and (E)-4-((4-fluorophenyl) diazenyl)phenol (A2) has been analyzed for the characterization of the presence of a `unique' and `rare' intermolecular C(sp(3)/sp(2))-F...O contact, which has been observed to play a significant role in the crystal packing. Theoretical charge-density calculations have been performed to study the nature and strength associated with the existence of this intermolecular F...O contact, wherein the F atom is attached to an sp(3)-hybridized C atom in the case of A1 and to an sp(2) hybridized carbon in the case of A2...
April 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28355543/structural-analysis-of-a-temperature-induced-transition-in-a-viral-capsid-probed-by-hdx-ms
#10
Michiel van de Waterbeemd, Aida Llauró, Joost Snijder, Alejandro Valbuena, Alicia Rodríguez-Huete, Miguel Angel Fuertes, Pedro J de Pablo, Mauricio G Mateu, Albert J R Heck
Icosahedral viral capsids are made of a large number of symmetrically organized protein subunits whose local movements can be essential for infection. In the capsid of the minute virus of mice, events required for infection that involve translocation of peptides through capsid pores are associated with a subtle conformational change. In vitro, this change can be reversibly induced by overcoming the energy barrier through mild heating of the capsid, but little is known about the capsid regions involved in the process...
March 28, 2017: Biophysical Journal
https://www.readbyqxmd.com/read/28345911/subtle-microwave-induced-overheating-effects-in-an-industrial-demethylation-reaction-and-their-direct-use-in-the-development-of-an-innovative-microwave-reactor
#11
Mario De Bruyn, Vitaliy L Budarin, Guido S J Sturm, Georgios D Stefanidis, Marilena Radoiu, Andrzej Stankiewicz, Duncan J Macquarrie
A systematic study of the conventional and microwave (MW) kinetics of an industrially relevant demethylation reaction is presented. In using industrially relevant reaction conditions the dominant influence of the solvent on the MW energy dissipation is avoided. Below the boiling point, the effect of MWs on the activation energy Ea and k0 is found nonexistent. Interestingly, under reflux conditions, the microwave-heated (MWH) reaction displays very pronounced zero-order kinetics, displaying a much higher reaction rate than observed for the conventionally thermal-heated (CTH) reaction...
April 5, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28337148/on-the-estimation-accuracy-of-the-3d-body-center-of-mass-trajectory-during-human-locomotion-inverse-vs-forward-dynamics
#12
Gaspare Pavei, Elena Seminati, Dario Cazzola, Alberto E Minetti
The dynamics of body center of mass (BCoM) 3D trajectory during locomotion is crucial to the mechanical understanding of the different gaits. Forward Dynamics (FD) obtains BCoM motion from ground reaction forces while Inverse Dynamics (ID) estimates BCoM position and speed from motion capture of body segments. These two techniques are widely used by the literature on the estimation of BCoM. Despite the specific pros and cons of both methods, FD is less biased and considered as the golden standard, while ID estimates strongly depend on the segmental model adopted to schematically represent the moving body...
2017: Frontiers in Physiology
https://www.readbyqxmd.com/read/28330686/imaging-of-acute-and-chronic-thromboembolic-disease-state-of-the-art
#13
REVIEW
A Ruggiero, N J Screaton
Acute pulmonary embolism (PE) is a life-threatening condition that requires prompt diagnosis and treatment. Recent advances in imaging allow acute and rapid recognition even by the non-specialist radiologist. Most acute emboli resolve on anticoagulation without sequelae; however, some emboli fail to fully resolve becoming endothelialised with the development of chronic thromboembolic disease (CTED). Increased pulmonary vascular resistance arising from CTED may lead to chronic thromboembolic pulmonary hypertension (CTEPH) a debilitating disease affecting up to 5% of survivors of acute PE...
May 2017: Clinical Radiology
https://www.readbyqxmd.com/read/28327711/a-global-coupled-cluster-potential-energy-surface-for-hcl-oh-%C3%A2-cl-h2o
#14
Junxiang Zuo, Bin Zhao, Hua Guo, Daiqian Xie
A new and more accurate full-dimensional global potential energy surface (PES) for the ground electronic state of the ClH2O system is developed by fitting 15 777 points obtained using an explicitly correlated unrestricted coupled-cluster method with single, double, and perturbative triple excitations (UCCSD(T)-F12b). The fitting is carried out using the permutation invariant polynomial-neural network (PIP-NN) method and has an error of 6.9 meV. The new PES has a slightly lower barrier for the atmospherically important HCl + OH → Cl + H2O reaction than the previous PES based on multi-reference configuration interaction (MRCI) calculations...
April 12, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28303116/comparative-physiology-of-energy-metabolism-fishing-for-endocrine-signals-in-the-early-vertebrate-pool
#15
REVIEW
Iris van de Pol, Gert Flik, Marnix Gorissen
Energy is the common currency of life. To guarantee a homeostatic supply of energy, multiple neuro-endocrine systems have evolved in vertebrates; systems that regulate food intake, metabolism, and distribution of energy. Even subtle (lasting) dysregulation of the delicate balance of energy intake and expenditure may result in severe pathologies. Feeding-related pathologies have fueled research on mammals, including of course the human species. The mechanisms regulating food intake and body mass are well-characterized in these vertebrates...
2017: Frontiers in Endocrinology
https://www.readbyqxmd.com/read/28301724/effects-of-solution-structure-on-the-folding-of-lysozyme-ions-in-the-gas-phase
#16
Kenneth J Laszlo, Eleanor B Munger, Matthew F Bush
The fidelity between the structures of proteins in solution and protein ions in the gas phase is critical to experiments that use gas-phase measurements to infer structures in solution. Here we generate ions of lysozyme, a 129-residue protein whose native tertiary structure contains four internal disulfide bonds, from three solutions that preserve varying extents of the original native structure. We then use cation-to-anion proton-transfer reactions (CAPTR) to reduce the charge states of those ions in the gas phase and ion mobility to probe their structures...
March 24, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28266851/phenanthridine-containing-pincer-like-amido-complexes-of-nickel-palladium-and-platinum
#17
Pavan Mandapati, Patrick K Giesbrecht, Rebecca L Davis, David E Herbert
Proligands based on bis(8-quinolinyl)amine (L1) were prepared containing one (L2) and two (L3) benzo-fused N-heterocyclic phenanthridinyl (3,4-benzoquinolinyl) units. Taken as a series, L1-L3 provides a ligand template for exploring systematic π-extension in the context of tridentate pincer-like amido complexes of group 10 metals (1-M, 2-M, and 3-M; M = Ni, Pd, Pt). Inclusion of phenanthridinyl units was enabled by development of a cross-coupling/condensation route to 6-unsubstituted, 4-substituted phenanthridines (4-Br, 4-NO2, 4-NH2) suitable for elaboration into the target ligand frameworks...
March 7, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28258886/cross-calibrated-dual-energy-x-ray-absorptiometry-scanners-demonstrate-systematic-bias-in-pediatric-and-young-adult-females
#18
Jodi N Dowthwaite, Kristen A Dunsmore, Dongliang Wang, Paula F Rosenbaum, Tamara A Scerpella
Consistency of dual-energy X-ray absorptiometry (DXA) scan results is critical for data integrity. For pediatric subjects, the extent to which cross-calibration of DXA scanners alleviates model-to-model scanner differences is unclear. In the current study, DXA bone outcomes were compared for same-day measurements performed using different scanners, cross-calibrated to alleviate discrepancies (Hologic; Discovery A [DISCO] and QDR 4500W [QDR]). Interscanner differences were evaluated in approximately 130 females aged 8-24 yr...
February 28, 2017: Journal of Clinical Densitometry
https://www.readbyqxmd.com/read/28254433/loss-of-fkbp5-impedes-adipocyte-differentiation-under-both-normoxia-and-hypoxic-stress
#19
Lingling Zhang, Bin Qiu, Tingting Wang, Jun Wang, Ming Liu, Yuxue Xu, Chao Wang, Ran Deng, Kent Williams, Zhiwei Yang, Tiebing Liang, Weidong Yong
FK506-binding protein 51 (FKBP51) is one of the most important regulators in the GR-mediated stress response, and we previously demonstrated that loss of FKBP5 arrests adipogenesis and renders mice resistant to diet-induced obesity (DIO). However, the exact role of FKBP5 in the process of adipocyte differentiation under hypoxic conditions (the common microenvironment where adipocytes reside in obese individuals) is still unclear. Here, by isolating and culturing WT- and Fkbp5-knockout mouse embryonic fibroblasts (MEFs), and treat them at normal oxygen environment (21% O2, nomorxia) or low oxygen environment (5% O2, hypoxia)...
April 15, 2017: Biochemical and Biophysical Research Communications
https://www.readbyqxmd.com/read/28245359/many-body-interactions-in-ice
#20
C Huy Pham, Sandeep K Reddy, Karl Chen, Chris Knight, Francesco Paesani
Many-body effects in ice are investigated through a systematic analysis of the lattice energies of several proton ordered and disordered phases, which are calculated with different flexible water models, ranging from pairwise additive (q-TIP4P/F) to polarizable (TTM3-F and AMOEBA) and explicit many-body (MB-pol) potential energy functions. Comparisons with available experimental and diffusion Monte Carlo data emphasize the importance of an accurate description of the individual terms of the many-body expansion of the interaction energy between water molecules for the correct prediction of the energy ordering of the ice phases...
March 7, 2017: Journal of Chemical Theory and Computation
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