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Kelly M Thayer, Jesse C Galganov, Avram J Stein
Allostery is a regulatory mechanism in proteins where an effector molecule binds distal from an active site to modulate its activity. Allosteric signaling may occur via a continuous path of residues linking the active and allosteric sites, which has been suggested by large conformational changes evident in crystal structures. An alternate possibility is that the signal occurs in the realm of ensemble dynamics via an energy landscape change. While the latter was first proposed on theoretical grounds, increasing evidence suggests that such a control mechanism is plausible...
2017: PloS One
Gina A Mackert, Matthias Schulte, Christoph Hirche, Dimitra Kotsougiani, Julian Vogelpohl, Bernd Hoener, Teresa Fiebig, Stefanie Kirschner, Marc A Brockmann, Marcus Lehnhardt, Ulrich Kneser, Leila Harhaus
PURPOSE: As result of the current demographic changes, osteoporosis and osteoporotic fractures are becoming an increasing social and economic burden. In this experimental study, extracorporeal shock wave therapy (ESWT), was evaluated as a treatment option for the improvement of osteoporotic fracture healing. METHODS: A well-established fracture model in the metaphyseal tibia in the osteoporotic rat was used. 132 animals were divided into 11 groups, with 12 animals each, consisting of one sham-operated group and 10 ovariectomized (osteoporotic) groups, of which 9 received ESWT treatment...
2017: PloS One
Chong Chen, Nengjie Feng, Qirui Guo, Zhong Li, Xue Li, Jing Ding, Lei Wang, Hui Wan, Guofeng Guan
A novel hybrid material constituted of MIL-101(Cr) and mesoporous silica was successfully assembled through an in-situ hydrothermal method. The MCM-41 with well-ordered mesopores acted as the structure-directing agent, which regulated the growth of MIL-101(Cr) crystals along a certain direction and restricted the expansion of framework. Meanwhile, the hydroxyl groups existed in MCM-41 preferentially coordinated with the Cr3+ centers in MOF, followed by the layer-packed arrangement of MIL-101(Cr) nanocrystals on the surface of matrix...
December 5, 2017: Journal of Colloid and Interface Science
Xiaopeng Bai, Guanghui Wang, Yan Yu, Decheng Wang, Zhiqin Wang
Pyrolysis is increasingly used for raw biomass conversion. In this study, the effects of rod-milling pretreatment (RMP) on the physicochemical properties and pyrolysis characteristics of wheat straw (WS) was found. The mechanism behind these changes was further analyzed. RMP appreciably reduced the particle size and cellulose crystallinity, and increased the specific surface area and pore volume of WS. Under RMP, with an increasing conversion rate α, the activation energy E was expressed as a para-curve, whereas it was expressed as a tangent curve for samples that underwent hammer-milling pretreatment (HMP)...
November 27, 2017: Bioresource Technology
A Hosseinian, E Vessally, M Babazadeh, L Edjlali, M Es'haghi
The stable local minima due to the addition of the Li atom to the double-ring and the quasiplanar configurations of the B24 molecule have been searched on the doublet potential energy surface to reveal the structural and electronic features of the Li@B24 system. We report two and seven stable local minima without imaginary vibrational frequency for the Li@B24(double-ring) and the Li@B24(quasiplanar) systems, respectively. The criteria of the adsorption energy, the vertical ionization (VI) energy, the deformation energy, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy gap, the atomic charges, the spin density distribution, the electron transfer (ET), atoms in molecules (AIM) analysis and the nonlinear optical (NLO) properties have been investigated for all the reported molecules of the Li@B24 system in the present paper...
December 7, 2017: Journal of Molecular Graphics & Modelling
J Seelig
Knowledge of protein stability is of utmost importance in various fields of biotechnology. Protein stability can be assessed in solution by increasing the concentration of denaturant and recording the structural changes with spectroscopic or thermodynamic methods. The standard interpretation of the experimental data is to assume a 2-state equilibrium between completely folded and completely unfolded protein molecules. Here we propose a cooperative model based on the statistical-mechanical Zimm-Bragg theory...
December 5, 2017: Biophysical Chemistry
Yogesh Gawale, Nagaiyan Sekar
Density Functional Theory and Time Dependent Density Functional Theory computations reveal experimental trends accurately and provide an insight into the origin of red shifted optical spectra, large Stokes shift, nonlinear optical responses and quantitative description of the singlet-triplet energy gap of recently synthesized highly fluorescent membrane permeable benz[c,d]indole N-heteroarene BF2 rigidified BBN and BBC dyes. Our results benchmark the importance of the DFT functionals and polarization functions using the accurate basis set for the calculations of excitation energies, band gaps, dipole moment, non-linear optical properties and geometrical parameters...
December 7, 2017: Journal of Photochemistry and Photobiology. B, Biology
Yakir Guri, Marco Colombi, Eva Dazert, Sravanth K Hindupur, Jason Roszik, Suzette Moes, Paul Jenoe, Markus H Heim, Isabelle Riezman, Howard Riezman, Michael N Hall
Dysregulated mammalian target of rapamycin (mTOR) promotes cancer, but underlying mechanisms are poorly understood. We describe an mTOR-driven mouse model that displays hepatosteatosis progressing to hepatocellular carcinoma (HCC). Longitudinal proteomic, lipidomics, and metabolomic analyses revealed that hepatic mTORC2 promotes de novo fatty acid and lipid synthesis, leading to steatosis and tumor development. In particular, mTORC2 stimulated sphingolipid (glucosylceramide) and glycerophospholipid (cardiolipin) synthesis...
December 11, 2017: Cancer Cell
Yi Yang, Feitong Wu, Tania Winzenberg, Graeme Jones
We have previously shown that bone mineral density (BMD) tracks strongly from age 8 to 16. This study aimed to describe whether this strong tracking continued to age 25 and describe factors associated with deviation from tracking. Ninety-nine participants were followed from age 8 to 25 and 197 participants from age 16 to 25. Outcomes measured were BMD at the spine, hip and total body (by dual-energy X-ray absorptiometry (DXA)). Other factors measured were anthropometrics, inhaled corticosteroids (ICS) use, history of being breastfed, sports participation, fitness (by physical work capacity (PWC170 )), lean mass (LM) and fat mass (FM) (by DXA)...
December 12, 2017: Journal of Bone and Mineral Research: the Official Journal of the American Society for Bone and Mineral Research
Rihong Cao, Ping Cao, Hang Lin, Xiang Fan
Joints and fissures in natural rocks have a significant influence on the stability of the rock mass, and it is often necessary to evaluate strength failure and crack evolution behavior. In this paper, based on experimental tests and numerical simulation (PFC2D), the macro-mechanical behavior and energy mechanism of jointed rock-like specimens with cross non-persistent joints under uniaxial loading were investigated. The focus was to study the effect of joint dip angle α and intersection angle γ on the characteristic stress, the coalescence modes and the energy release of jointed rock-like specimens...
2017: PloS One
Danielle E Bear, Selina M Parry, Zudin A Puthucheary
PURPOSE OF REVIEW: Trials of physical rehabilitation post critical illness have yet to deliver improved health-related quality of life in critical illness survivors. Muscle mass and strength are lost rapidly in critical illness and a proportion of patients continue to do so resulting in increased mortality and functional disability. Addressing this issue is therefore fundamental for recovery from critical illness. RECENT FINDINGS: Altered mitochondrial function occurs in the critically ill and is likely to result in decreased adenosine tri-phosphate (ATP) production...
December 9, 2017: Current Opinion in Clinical Nutrition and Metabolic Care
Eugene E Kotomin, Vladimir Kuzovkov, Anatoli Popov, Joachim Maier, Rafael Vila
The annealing kinetics of the primary electronic $F$-type color centers (oxygen vacancies with trapped one or two electrons) is analysed for three ionic materials (Al$_2$O$_3$, MgO and MgF$_2$) exposed to intensive irradiation by electrons, neutrons and heavy swift ions. Phenomenological theory of diffusion- controlled recombination of the $F$-type centers with much more mobile interstitial ions (complementary hole centers) allows us to extract from experimental data the migration energy of interstitials and pre-exponential factor of diffusion...
December 12, 2017: Journal of Physical Chemistry. A
Y F Ouyang, H M Chen, X M Tao, F Gao, Q Peng, Y Du
The properties of precipitates are important in understanding the strengthening mechanism via precipitation during heat treatment and the aging process in Al-Cu based alloys, where the formation of precipitates is sensitive to temperature and pressure. Here we report a first-principles investigation of the effect of temperature and pressure on the structural stability, elastic constants and formation free energy for precipitates of Al2Cu, as well as their mechanical properties. Based on the formation enthalpy of Guinier-Preston (GP(I)) zones, the size of the GP(I) zone is predicted to be about 1...
December 12, 2017: Physical Chemistry Chemical Physics: PCCP
Ieva Migliniene, Vytautas Ostasevicius, Rimvydas Gaidys, Rolanas Dauksevicius, Giedrius Janusas, Vytautas Jurenas, Povilas Krasauskas
This paper proposes an approach for designing an efficient vibration energy harvester based on a vibro-impacting piezoelectric microcantilever with a geometric shape that has been rationally modified in accordance with results of dynamic optimization. The design goal is to increase the amplitudes of higher-order vibration modes induced during the vibro-impact response of the piezoelectric transducer, thereby providing a means to improve the energy conversion efficiency and power output. A rational configuration of the energy harvester is proposed and it is demonstrated that the new design retains essential modal characteristics of the optimal microcantilever structures, further providing the added benefit of less costly fabrication...
December 12, 2017: Sensors
Adithya Kommini, Zlatan Aksamija
Improving the thermoelectric Seebeck coefficient, while simultaneously reducing thermal conductivity, is required in order to boost thermoelectric (TE) figure of merit (ZT). A common approach to improve the Seebeck coefficient is electron filtering where "cold" (low energy) electrons are restricted from participating in transport by an energy barrier. However, the impact of electron tunneling through thin barriers and resonant states on TE properties has been given less attention, despite the widespread use of quantum wells and superlattices (SLs) in TE applications...
December 12, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
Gang Tang, Zewen Xiao, Hideo Hosono, Toshio Kamiya, Daining Fang, Jiawang Hong
Over the past few years, the development of lead-free and stabile perovskite absorbers with excellent performance has attracted extensive attention. Much effort has been devoted to screening and synthesizing this type of solar cell absorbers. Here, we present a general design strategy for designing the layered halide double perovskites Cs3+nM(II)nSb2X9+3n (M = Sn, Ge) with desired photovoltaic-relevant properties by inserting [MX6] octahedral layers, based on the principles of increased electronic dimensionality...
December 12, 2017: Journal of Physical Chemistry Letters
Ana Luisa Costa, Ana C Gomes, Ricardo Costa Pereira, Martyn Pillinger, Isabel Sousa Gonçalves, Marta Pineiro, J Sérgio Seixas de Melo
Supramolecularly organized host-guest systems have been synthesized by intercalating water-soluble forms of indigo (indigo carmine, IC) and thioindigo (thioindigo-5,5'-disulfonate, TIS) in zinc-aluminum layered double hydroxides (LDHs) and zinc layered hydroxide salts (LHSs) by coprecipitation routes. The colors of the isolated powders were dark blue for hybrids containing only IC, purplish blue or dark lilac for cointercalated samples containing both dyes, and ruby/wine for hybrids containing only TIS. As-synthesized and thermally treated materials were characterized by FT-IR, FT-Raman and NMR spectroscopies, powder X-ray diffraction, SEM, elemental and thermogravimetric analyses...
December 12, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
Jacob R Gissinger, Chandrani Pramanik, Bradley Newcomb, Satish Kumar, Hendrik Heinz
Polyacrylonitrile (PAN)/carbon nanotube (CNT) composites are used as a precursor for ultrastrong and lightweight carbon fibers. However, the mechanisms of formation and relationships of the nanoscale structure to mechanical and thermal properties have remained uncertain. This study reports on the impact of different degrees of PAN pre-orientation and CNT diameter on the composite properties using molecular dynamics simulation with accurate potentials and comparisons to experimental data. Relationships between the atomically resolved structure, thermal, and mechanical properties are derived...
December 12, 2017: ACS Applied Materials & Interfaces
Xiaozheng Du, Bo Yuan, Jinhai Wang, Xinghua Zhang, Liang Tian, Chaozhan Ren, Huazong Zeng
OBJECTIVE: To compare the effects of different acupuncture methods on urine metabolites in rheumatoid arthritis (RA) rabbits, and to explore the specificity mechanism of heat-reinforcing acupuncture for RA. METHODS: A total of 40 clean purple-blue rabbits were randomly allocated to a normal group, a model group, a mild reinforcing-reducing needling (MRRN) group, a twirling-reinforcing needling (TRN) group and a heat-reinforcing needling (HRN) group, 8 rabbits in each one...
January 12, 2017: Zhongguo Zhen Jiu, Chinese Acupuncture & Moxibustion
Jun Zhang, Haitao Shi, Yajing Wang, Shengli Li, Hongtao Zhang, Zhijun Cao, Kailun Yang
The objective of this study was using a wide range of dietary concentrate levels to investigate the major effects of limit-feeding on heifers. Twenty-four Holstein heifers were blocked into six groups and fed with one of four diets containing different levels of concentrate (20%, 40%, 60% and 80% on a dry matter (DM) basis) but with same intakes of metabolizable energy for 28 days. Increasing levels of dietary concentrate caused decreased (P ≤ 0.02) intakes of dry matter (DMI) and neutral detergent fiber and total rumination time, but increased (P < 0...
December 12, 2017: Animal Science Journal, Nihon Chikusan Gakkaihō
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