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https://www.readbyqxmd.com/read/29775932/bond-length-equalization-with-molecular-aromaticity-a-new-measurement-of-aromaticity
#1
Chen-Fei Shen, Zi-Zhong Liu, Hong-Xia Liu, Hui-Qing Zhang
A new method to measure the amount of aromaticity is presented through the process of Bond Length Equalization (BLE). Degree of Aromaticity (DOA), a two-dimensional intensive quantity including geometric and energetic factors, as a new measurement of aromaticity is proposed. The unique characteristic of DOA and the formation of DOA will be displayed. The calculation of the geometrical optimization, DOA, Nucleus Independent Chemical Shifts (NICS) and Ring Stretching Vibration Raman Spectroscopy Frequency (RSVRSF) for the aromatic ring molecules - Gn Hn m (G = C, Si, Ge, n = 3, 5-8, m = +1, -1, 0, +1, +2) were calculated using the method of Density Functional Theory (DFT)...
May 8, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29774990/searching-for-a-mitochondrial-root-to-the-decline-in-muscle-function-with-ageing
#2
EDITORIAL
Marta Gonzalez-Freire, Fatemeh Adelnia, Ruin Moaddel, Luigi Ferrucci
Sarcopenia, the age-related loss of muscle mass and strength, is linked to a range of adverse outcomes, such as impaired physical performance, cognitive function, and mortality. Preventing sarcopenia may reduce the burden of functional decline with aging and its impact on physiological and economic well-being in older adults. Mitochondria in muscle cells lose their intrinsic efficiency and capacity to produce energy during aging, and it has been hypothesized that such a decline is the main driver of sarcopenia...
May 18, 2018: Journal of Cachexia, Sarcopenia and Muscle
https://www.readbyqxmd.com/read/29774085/quantum-chemical-dft-study-of-direct-and-h-and-c-assisted-co-dissociation-on-the-%C3%AF-fe-5-c-2-h%C3%A3-gg-carbide
#3
Robin J P Broos, Bart Zijlstra, Ivo A W Filot, Emiel J M Hensen
The first step in the Fischer-Tropsch reaction is the production of C1 monomers by the dissociation of the C-O bond. Although Fe is the active metal, it is well known that under typical reaction conditions, it changes into various carbide phases. The Hägg carbide (χ-Fe5 C2 ) phase is usually considered as the catalytically active phase. We carried out a comprehensive DFT study of CO dissociation on various surface terminations of the Hägg carbide, selected on their specific site topology and the presence of stepped sites...
May 10, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/29772689/fabrication-and-characterization-of-nanoenergetic-hollow-spherical-hexanitrostibene-hns-derivatives
#4
Xiong Cao, Peng Deng, Shuangqi Hu, Lijun Ren, Xiaoxia Li, Peng Xiao, Yu Liu
The spherization of nanoenergetic materials is the best way to improve the sensitivity and increase loading densities and detonation properties for weapons and ammunition, but the preparation of spherical nanoenergetic materials with high regularization, uniform size and monodispersity is still a challenge. In this paper, nanoenergetic hollow spherical hexanitrostibene (HNS) derivatives were fabricated via a one-pot copolymerization strategy, which is based on the reaction of HNS and piperazine in acetonitrile solution...
May 16, 2018: Nanomaterials
https://www.readbyqxmd.com/read/29771928/chip-exo-interrogation-of-crp-dna-and-rnap-holoenzyme-interactions
#5
Haythem Latif, Stephen Federowicz, Ali Ebrahim, Janna Tarasova, Richard Szubin, Jose Utrilla, Karsten Zengler, Bernhard O Palsson
Numerous in vitro studies have yielded a refined picture of the structural and molecular associations between Cyclic-AMP receptor protein (Crp), the DNA motif, and RNA polymerase (RNAP) holoenzyme. In this study, high-resolution ChIP-exonuclease (ChIP-exo) was applied to study Crp binding in vivo and at genome-scale. Surprisingly, Crp was found to provide little to no protection of the DNA motif under activating conditions. Instead, Crp demonstrated binding patterns that closely resembled those generated by σ70...
2018: PloS One
https://www.readbyqxmd.com/read/29771540/mechanistic-study-of-the-reactions-of-methyl-peroxy-radical-with-methanol-or-hydroxyl-methyl-radical
#6
Zhongrui Zhao, Jinou Song, Boyang Su, Xiaowen Wang, Zhijun Li
An ab initio and direct dynamic study on the reactions of CH3O2 + CH3OH and CH3O2 + CH2OH has been carried out over the temperature range of 300 - 1500 K. All stationary points were calculated at MP2/Aug-cc-pVTZ level of theory for CH3O2 + CH3OH or at M06-2X/MG3S level of theory for CH3O2 + CH2OH and identified for local minimum. The energetic parameters were refined at QCISD (T)/cc-pVTZ and CCSD (T)/aug-cc-pVTZ levels of theory. For the reaction of CH3OO + CH3OH, two hydrogen abstraction channels producing CH3OOH+CH2OH (R1) and CH3OOH+CH3O (R2) were confirmed...
May 17, 2018: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/29771516/adaptive-geometric-networks-for-efficient-coarse-grained-ab-initio-molecular-dynamics-with-post-hartree-fock-accuracy
#7
Timothy C Ricard, Cody Haycraft, Srinivasan Sesha Iyengar
We introduce a new coarse-graining technique for ab initio molecular dynamics that is based on the adaptive generation of connected geometric networks or graphs specific to a given molecular ge- ometry. The coarse-grained nodes depict a local chemical environment and are networked to create edges, triangles, tetrahedrons and higher order simplexes based on (a) a Delaunay triangulation procedure and (b) a method that is based on molecular, bonded and non-bonded, local interac- tions. The geometric sub-entities thus created, that is nodes, edges, triangles, and tetrahedrons, each represent an energetic measure for a specific portion of the molecular system, capturing a spe- cific set of interactions...
May 17, 2018: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29771130/thermodynamics-of-mixing-primary-alkanolamines-with-water
#8
Abdenacer Idrissi, Pal Jedlovszky
The volume, energy, entropy, and Helmholtz free energy of mixing of the seven simplest primary alkanolamine molecules, i.e., MEA, MIPA, 2A1P, ABU, AMP, AMP2, and 1A2B with water is investigated by extensive computer simulations and thermodynamic integration. To check the force field dependence of the results, all calculations are repeated with two commonly used water models, namely SPC/E and TIP4P. The obtained results show that the thermodynamics of mixing of alkanolamines and water is largely independent from the type of the alkanolamine molecule...
May 17, 2018: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/29770426/ab-initio-conformational-analysis-of-1-2-3-4-tetrahydroquinoline-and-the-high-resolution-rotational-spectrum-of-its-lowest-energy-conformer
#9
Kateřina Luková, Radim Nesvadba, Tereza Uhlíková, Daniel A Obenchain, Dennis Wachsmuth, Jens-Uwe Grabow, Štěpán Urban
The saturated part of the 1,2,3,4-tetrahydroquinoline (THQ) molecule allows for the possibility of multiple conformers' existence. High-resolution microwave spectroscopy, supported by high-level quantum chemistry calculations, was used to determine the precise molecular structures of the conformers of THQ. Via the MP2 calculations, we were able to discriminate four stable conformations, i.e. two pairs of energetically equivalent enantiomorphic conformers. The results of the calculations also indicate that energetically non-equivalent conformers are separated by a low energy barrier (104 cm-1) that allows for conformational cooling to occur...
May 17, 2018: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29770417/single-layer-znmn-2-m-si-ge-sn-zinc-nitrides-as-promising-photocatalysts
#10
Yujie Bai, Gaixia Luo, Lijuan Meng, Qinfang Zhang, Ning Xu, Haiyang Zhang, Xiuqiang Wu, Fanjie Kong, Baolin Wang
Searching for two-dimensional semiconductor materials that are suitable for visible-light photocatalytic water splitting provides a sustainable solution to deal with the future energy crisis and environmental problems. Herein, based on first-principles calculations, single-layer ZnMN2 (M = Si, Ge, Sn) zinc nitrides are proposed as efficient photocatalysts for water splitting. Stability analyses show that the single-layer ZnMN2 zinc nitrides exhibit energetic and dynamical stability. The electronic properties reveal that all of the single-layer ZnMN2 zinc nitrides are semiconductors...
May 17, 2018: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29769578/metabolomic-profile-of-systemic-sclerosis-patients
#11
Federica Murgia, Silvia Svegliati, Simone Poddighe, Milena Lussu, Aldo Manzin, Tatiana Spadoni, Colomba Fischetti, Armando Gabrielli, Luigi Atzori
Systemic sclerosis (SSc) is an autoimmune disease of unknown aetiology characterized by vascular lesions, immunological alterations and diffuse fibrosis of the skin and internal organs. Since recent evidence suggests that there is a link between metabolomics and immune mediated disease, serum metabolic profile of SSc patients and healthy controls was investigated by 1 H-NMR and GC-MS techniques. The results indicated a lower level of aspartate, alanine, choline, glutamate, and glutarate in SSc patients compared with healthy controls...
May 16, 2018: Scientific Reports
https://www.readbyqxmd.com/read/29769443/acetylation-contributes-to-hypertrophy-caused-maturational-delay-of-cardiac-energy-metabolism
#12
Arata Fukushima, Liyan Zhang, Alda Huqi, Victoria H Lam, Sonia Rawat, Tariq Altamimi, Cory S Wagg, Khushmol K Dhaliwal, Lisa K Hornberger, Paul F Kantor, Ivan M Rebeyka, Gary D Lopaschuk
A dramatic increase in cardiac fatty acid oxidation occurs following birth. However, cardiac hypertrophy secondary to congenital heart diseases (CHDs) delays this process, thereby decreasing cardiac energetic capacity and function. Cardiac lysine acetylation is involved in modulating fatty acid oxidation. We thus investigated what effect cardiac hypertrophy has on protein acetylation during maturation. Eighty-four right ventricular biopsies were collected from CHD patients and stratified according to age and the absence (n = 44) or presence of hypertrophy (n = 40)...
May 17, 2018: JCI Insight
https://www.readbyqxmd.com/read/29769361/convergence-of-biannual-moulting-strategies-across-birds-and-mammals
#13
REVIEW
Roxanne S Beltran, Jennifer M Burns, Greg A Breed
Birds and mammals have developed numerous strategies for replacing worn feathers and hair. Moulting usually occurs on an annual basis; however, moults that take place twice per year (biannual moults) also occur. Here, we review the forces driving the evolution of various moult strategies, focusing on the special case of the complete biannual moult as a convergence of selection pressures across birds and mammals. Current evidence suggests that harsh environmental conditions or seasonality (e.g. larger variation in temperatures) drive evolution of a biannual moult...
May 16, 2018: Proceedings. Biological Sciences
https://www.readbyqxmd.com/read/29769299/the-grazing-gait-and-implications-of-toppling-table-geometry-for-primate-footfall-sequences
#14
James R Usherwood, Benjamin J H Smith
Many medium and large herbivores locomote forwards very slowly and intermittently when grazing. While the footfall order during grazing is the same as for walking, the relative fore-hind timing-phasing-is quite different. Extended periods of static stability are clearly required during grazing; however, stability requirements are insufficient to account for the timing. Aspects of relatively rapid rolling and pitching-toppling due to the resistance of the back to bending and twisting-can be included in a simplifying geometric model to explain the observation that, in grazing livestock, a step forward with a forefoot is consistently and immediately followed by a step forward from the hind; but not vice versa...
May 2018: Biology Letters
https://www.readbyqxmd.com/read/29768853/ordered-mesoporous-cu-mn-metal-oxides-for-the-catalytic-decomposition-of-an-energetic-ionic-liquid
#15
Sujeong Heo, Sunghoon Hong, Bo Kyeong Jeon, Chengbin Li, Ji Man Kim, Young Min Jo, Wooram Kim, Jong-Ki Jeon
Ordered mesoporous Cu-Mn binary metal oxide (meso-CuMnOx) catalysts were successfully synthesized by a hard-templating method from a mesoporous silica template with a cubic Ia3d mesostructure (KIT-6) or hydrophobic KIT-6, exhibiting a well-developed crystalline framework, a regular pore size distribution and a high surface area. The copper and manganese elements in the mesoporous Cu-Mn binary metal oxides (meso-CuMnOx-N and meso-CuMnOx-HP), obtained from the KIT-6 and hydrophobic KIT-6, respectively, were homogeneously dispersed in the whole particles...
January 1, 2018: Journal of Nanoscience and Nanotechnology
https://www.readbyqxmd.com/read/29768683/theoretical-investigation-of-the-electron-transfer-dynamics-and-photodegradation-pathways-in-a-hydrogen-evolving-ruthenium-palladium-photocatalyst
#16
Magdalena Staniszewska, Stephan Kupfer, Julien Guthmuller
Time-dependent density functional theory calculations combined with the Marcus theory of electron transfer (ET) were applied on the molecular photocatalyst [(tbbpy)2Ru(tpphz)PdCl2]2+ in order to elucidate the light-induced relaxation pathways populated upon excitation in the longer wavelength range of its absorption spectrum. The computational results show that after the initial excitation, metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are energetically accessible, but that an ET toward the catalytic center (PdCl2) from these states is a slow process, with estimated time constants above 1 ns...
May 16, 2018: Chemistry: a European Journal
https://www.readbyqxmd.com/read/29767949/topotactic-growth-of-edge-terminated-mos-2-from-moo-2-nanocrystals
#17
Christian Dahl-Petersen, Manuel Sarić, Michael Brorson, Poul Georg Moses, Jan Rossmeisl, Jeppe V Lauritsen, Stig Helveg
Layered transition metal dichalcogenides have distinct physicochemical properties at their edge-terminations. The production of an abundant density of edge structures is, however, impeded by the excess surface energy of edges compared to basal planes and would benefit from insight into the atomic growth mechanisms. Here, we show that edge-terminated MoS2 nanostructures can form during sulfidation of MoO2 nanocrystals by using in situ transmission electron microscopy (TEM). Time-resolved TEM image series reveal that the MoO2 surface can sulfide by inward progression of MoO2 (20-2):MoS2 (002) interfaces resulting in upright-oriented and edge-exposing MoS2 sheets...
May 16, 2018: ACS Nano
https://www.readbyqxmd.com/read/29767788/acute-maneb-exposure-significantly-alters-both-glycolysis-and-mitochondrial-function-in-neuroblastoma-cells
#18
Colin C Anderson, Stefanos Aivazidis, Crystal L Kuzyk, Abhilasha Jain, James R Roede
The pesticides paraquat (PQ) and maneb (MB) have been described as environmental risk factors for Parkinson's disease (PD), with mechanisms associated with mitochondrial dysfunction and reactive oxygen species (ROS) generation. A combined exposure of PQ and MB in murine models and neuroblastoma cells has been utilized to further advance understanding of the PD phenotype. MB acts as a redox modulator through alkylation of protein thiols and has been previously characterized to inhibit complex III of the electron transport chain (ETC) and uncouple the mitochondrial proton gradient...
May 14, 2018: Toxicological Sciences: An Official Journal of the Society of Toxicology
https://www.readbyqxmd.com/read/29767056/performance-and-ruminal-parameters-of-fattening-moghani-lambs-fed-recycled-poultry-bedding
#19
Ayoub Azizi, Afrooz Sharifi, Arash Azarfar, Ali Kiani, Alireza Jolazadeh
This study investigated the effects of recycled poultry bedding (RPB) on performance and protozoa population, microbial enzyme activity and microbial protein synthesis (MPS) in rumen contents of fattening lambs. Thirty-six male Moghani lambs (31.4 ± 3.2 kg body weight) were fed iso-energetic and iso-nitrogenous diets containing 0, 70, 140 or 210 g/kg dry matter (DM) RPB in a balanced randomized design (9 lambs per treatment). Results showed that final body weight, DM intake, average daily gain and feed conversion ratio were unchanged ( P  > 0...
June 2017: Animal nutrition
https://www.readbyqxmd.com/read/29766697/the-assessment-of-the-nutritional-value-of-meals-consumed-by-patients-with-recognized-schizophrenia
#20
Ewa Stefańska, Agnieszka Wendołowicz, Magdalena Lech, Karolina Wilczyńska, Beata Konarzewska, Joanna Zapolska, Lucyna Ostrowska
Background: As studies show, changes in diet - so important in the therapy of psychiatric disorders and related to changes in appetite and nutritional preferences, including avoiding of the consumption of specific groups of products and dishes - are much more frequent among patients affected by schizophrenia. Objective: The aim of the study was to assess the chosen nutritional habits, including the number and type of meals usually consumed during a day, snacking between meals and the energy value and content of the chosen nutrients in the diets of persons with recognized schizophrenia...
2018: Roczniki Państwowego Zakładu Higieny
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