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Dynamic stretching

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https://www.readbyqxmd.com/read/29156124/definition-of-free-o-h-groups-of-water-at-the-air-water-interface
#1
Fujie Tang, Tatsuhiko Ohto, Taisuke Hasegawa, Wen Jun Xie, Limei Xu, Mischa Bonn, Yuki Nagata
Free O-H groups of water are often found at the water-hydrophobic medium interface, e.g. for water contact with hydrophobic protein residues, or at the water-air interface. In surface-specific vibrational spectroscopic studies using sum-frequency generation (SFG) spectroscopy, free O-H groups are experimentally well characterized in the O-H stretch region by a sharp 3700 cm(-1) peak. Although these free O-H groups are often defined as the O-H groups which are not hydrogen-bonded to other water molecules, a direct correlation between such non-hydrogen-bonded O-H group and the 3700 cm(-1) SFG response has been lacking...
November 20, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29148556/co2-adsorption-on-anatase-tio2-101-surfaces-a-combination-of-uhv-ftirs-and-first-principles-studies
#2
Yunjun Cao, Min Yu, Shandong Qi, Tingting Wang, Shiming Huang, Zhengfeng Ren, Shishen Yan, Shujun Hu, Mingchun Xu
The CO2 adsorption and dynamic behaviors on single crystal anatase TiO2(101) surfaces were investigated by UHV-FTIRS and first-principles calculations. The IRRAS results at 90 K show that the ν3(OCO) asymmetric stretching vibration of adsorbed CO2 exhibits band splitting at rather low CO2 coverage in p-polarized IR spectra for the IR beam incident along the [101[combining macron]] direction. Co-adsorbed CO can prevent such band splitting. Ab initio molecular dynamics (AIMD) simulations revealed that the adsorbed CO2 at finite temperature does not keep a stationary adsorption state but keeps a certain swing motion: one end of the linear CO2 molecule binds to surface Ti5c sites and the other end swings within the (010) plane with a tilted angle distribution ranging from 10° to 60° relative to the [101[combining macron]] direction...
November 17, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29144280/selective-ion-permeation-through-strained-and-charged-graphene-membranes
#3
Kun Li, Yi Tao, Zhongwu Li, Jingjie Sha, Yunfei Chen
By means of molecular dynamics (MD) simulations and density functional theory (DFT) calculations, we demonstrate that stretched and charged graphene can act as ion sieve membranes. It is observed that loading 30% strain on graphene can induce pores in the dense electron cloud to allow ions to pass through the aromatic rings. Meanwhile, charged surface is helpful to peel the hydration layers from the ions and decrease the energy barrier for ion translocation through nanopores. Our results suggest that with membrane charge density of 6...
November 16, 2017: Nanotechnology
https://www.readbyqxmd.com/read/29142207/phosphorylation-dynamics-dominate-the-regulated-proteome-during-early-xenopus-development
#4
Elizabeth H Peuchen, Olivia F Cox, Liangliang Sun, Alex S Hebert, Joshua J Coon, Matthew M Champion, Norman J Dovichi, Paul W Huber
The earliest stages of animal development are largely controlled by changes in protein phosphorylation mediated by signaling pathways and cyclin-dependent kinases. In order to decipher these complex networks and to discover new aspects of regulation by this post-translational modification, we undertook an analysis of the X. laevis phosphoproteome at seven developmental stages beginning with stage VI oocytes and ending with two-cell embryos. Concurrent measurement of the proteome and phosphoproteome enabled measurement of phosphosite occupancy as a function of developmental stage...
November 15, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29141421/accuracy-of-trajectory-surface-hopping-methods-test-for-a-two-dimensional-model-of-the-photodissociation-of-phenol
#5
Weiwei Xie, Wolfgang Domcke
Trajectory surface hopping (TSH) methods have been widely used for the study of nonadiabatic molecular dynamics. In the present work, the accuracy of two TSH algorithms, Tully's fewest switching algorithm and an algorithm based on the Landau-Zener formula, has been critically evaluated in comparison with exact nonadiabatic quantum dynamics calculations for a model of the photoinduced hydrogen-atom dissociation reaction in phenol. The model consists of three electronic states (S0, (1)ππ(*), (1)πσ(*)) and two nuclear degrees of freedom (the OH stretching coordinate and CCOH dihedral angle) and displays two successive conical intersections ((1)ππ(*)/(1)πσ(*) and (1)πσ(*)/S0)...
November 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29137456/highly-stretchable-conductors-based-on-expanded-graphite-macro-confined-in-tubular-rubber
#6
Wei Luo, Tongfei Wu, Biqiong Chen, Mei Liang, Huawei Zou
Highly stretchable and durable conductors are significant to the development of wearable devices, robots, human-machine interfaces and other artificial intelligence products. Although many respectable methods have been reported, it is still a challenge to fabricate stretchable conductors with a large elastic limit, high conductivity and excellent reliability in rapid, effective and economic ways. Herein, a facile method is offered to fabricate high-performance stretchable tubular conductors (TCs) based on a macro-confined structure of expanded graphite (EG) in rubber tubing by simply physical packing...
November 15, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/29136363/dynamic-stabilization-of-the-ligand-metal-interface-in-atomically-precise-gold-nanoclusters-au68-and-au144-protected-by-meta-mercaptobenzoic-acid
#7
Tiia-Riikka Tero, Sami Malola, Benedek Koncz, Emmi Pohjolainen, Saara Lautala, Satu Mustalahti, Perttu Permi, Gerrit Groenhof, Mika Pettersson, Hannu Häkkinen
Ligand-stabilized, atomically precise gold nanoclusters with a metal core of a uniform size of just 1 - 3 nm constitute an interesting class of nanomaterials with versatile possibilities for applications due to their size dependent properties and modifiable ligand layers. The key to extending the usability of the clusters in applications is to understand the chemical bonding in the ligand layer as a function of cluster size and ligand structure. Previously, it has been shown that monodispersed gold nanoclusters, stabilized by meta-mercaptobenzoic acid (m-MBA or 3-MBA) ligands and with sizes of 68 to 144 gold atoms, show ambient stability...
November 14, 2017: ACS Nano
https://www.readbyqxmd.com/read/29131954/ultrafast-wiggling-and-jiggling-ir2-1-8-diisocyanomenthane-4-2
#8
Martin Pizl, Bryan M Hunter, Gregory M Greetham, Michael Towrie, Stanislav Zalis, Harry B Gray, Antonin Vlcek
Binuclear complexes of d8 metals (PtII, IrI, RhI, ) exhibit diverse photonic behavior including dual emission from relatively long-lived singlet and triplet excited states, as well as photochemical energy-, electron-, and atom transfer. Time-resolved optical spectroscopic and X-ray studies have revealed the behavior of the dimetallic core, confirming that M-M bonding is strengthened upon d*p excitation. We report the bridging ligand dynamics of Ir2(1,8-diisocyanomenthane)42+ (Ir(dimen)), investigated by fs-ns time-resolved IR spectroscopy (TRIR) in the region of CN stretching vibrations, (CN), 2000-2300 cm-1...
November 13, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/29131650/revealing-the-solvation-structure-and-dynamics-of-carbonate-electrolytes-in-lithium-ion-batteries-by-two-dimensional-infrared-spectrum-modeling
#9
Chungwen Liang, Kyungwon Kwak, Minhaeng Cho
Carbonate electrolytes in lithium-ion batteries play a crucial role in conducting lithium ions between two electrodes. Mixed solvent electrolytes consisting of linear and cyclic carbonates are commonly used in commercial lithium-ion batteries. To understand how the linear and cyclic carbonates introduce different solvation structures and dynamics, we performed molecular dynamics simulations of two representative electrolyte systems containing either linear or cyclic carbonate solvents. We then modeled their two-dimensional infrared (2DIR) spectra of the carbonyl stretching mode of these carbonate molecules...
November 14, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/29131381/long-non-coding-rna-cox-2-prevents-immune-evasion-and-metastasis-of-hepatocellular-carcinoma-by-altering-m1-m2-macrophage-polarization
#10
Yibiao Ye, Yunxiuxiu Xu, Yu Lai, Wenguang He, Yanshan Li, Ruomei Wang, Xinxi Luo, Xinxi Luo, Rufu Chen, Tao Chen
OBJECTIVE: Macrophages have been shown to demonstrate a high level of plasticity, with the ability to undergo dynamic transition between M1 and M2 polarized phenotypes. We investigate long non-coding RNA (lncRNA) cox-2 in macrophage polarization and the regulatory mechanism functions in hepatocellular carcinoma (HCC). METHODS: Lipopolysaccharide (LPS) was used to induce RAW264.7 macrophages into M1 type, and IL-4 was to induce RAW264.7 macrophages into M2 type. We selected mouse hepatic cell line Hepal-6 and hepatoma cell line HepG2 for co-incubation with M1 or M2 macrophages...
November 13, 2017: Journal of Cellular Biochemistry
https://www.readbyqxmd.com/read/29129985/orientation-of-methylguanidinium-ions-at-the-water-air-interface
#11
S Strazdaite, J Versluis, N Ottosson, Huib J Bakker
We use heterodyne-detected vibrational sum-frequency generation (HD-VSFG) to determine the orientation of the molecular plane of methylguanidinium ions at the surface of aqueous solutions. We measure the VSFG response of the symmetric and antisymmetric methyl stretch vibrations of the methylguanidinium ion with different polarization combinations. We find that for at least 50% of the methylguanidinium ions the molecular plane is at an angle >20° with respect to the surface plane. Hence, for only a minor fraction of the ions does the molecular plane have an orientation (near-)parallel to the surface plane, in contrast to the predictions of recent molecular dynamics simulation studies...
October 26, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/29127324/stress-induced-long-range-ordering-in-spider-silk
#12
Johannes A Wagner, Sandeep P Patil, Imke Greving, Marc Lämmel, Konstantinos Gkagkas, Tilo Seydel, Martin Müller, Bernd Markert, Frauke Gräter
The emergence of order from disorder is a topic of vital interest. We here propose that long-range order can arise from a randomly arranged two-phase material under mechanical load. Using Small-Angle Neutron Scattering (SANS) experiments and Molecular Dynamics based finite element (FE) models we show evidence for stress-induced ordering in spider dragline silk. Both methods show striking quantitative agreement of the position, shift and intensity increase of the long period upon stretching. We demonstrate that mesoscopic ordering does not originate from silk-specific processes such as strain-induced crystallization on the atomistic scale or the alignment of tilted crystallites...
November 10, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29120006/manufactured-brace-modalities-for-elbow-stiffness
#13
Nipun Sodhi, Anton Khlopas, Michael D Vaughn, Jaiben George, George Yakubek, Assem A Sultan, Steven F Harwin, Michael A Mont
Multiple surgical and nonsurgical treatment options exist for patients with elbow stiffness. Many nonsurgical mobilization bracing options have been implemented to increase elbow range of motion. Three of the main bracing options for these patients are turnbuckle, static progressive stretch, and dynamic bracing. The purpose of this study was to review the current literature on turnbuckle, static progressive stretch, and dynamic bracing to provide information for practitioners and patients regarding which brace is more appropriate to use for elbow stiffness...
November 8, 2017: Orthopedics
https://www.readbyqxmd.com/read/29117680/molecular-determinants-and-bottlenecks-in-the-dissociation-dynamics-of-biotin-streptavidin
#14
Pratyush Tiwary
Biotin-streptavidin is a very popular system used to gain insight into protein-ligand interactions. In its tetrameric form, it is well-known for its exceptionally high kinetic stability, being one of the strongest known noncovalent interactions in nature, and it is heavily used across the biotechnological industry. In this work, we gain understanding of the molecular determinants and bottlenecks in the dissociation of the dimeric biotin-streptavidin system in wild type and with a point mutation. Using recently proposed enhanced sampling methods with full atomistic resolution, we reproduce the experimentally reported effect of the mutation on the dissociation rate...
November 21, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/29116808/microhydration-of-bh4-dihydrogen-bonds-structure-stability-and-raman-spectra
#15
Yongquan Zhou, Koji Yoshida, Toshio Yamaguchi, Hongyan Liu, Chunhui Fang, Yan Fang
Hydridic-to-protonic interactions in unconventional dihydrogen bonding influence the structure, reactivity, and selectivity in solution and in the solid state. In this study, the structure, stability, and Raman spectra of BH4(-) hydrated clusters, [BH4(H2O)n](-) (n = 1-8, 10, 12, 14, 16) are systematically investigated using density functional theory (DFT) at the wB97XD/6-311++g(3df,3pd) basis set level. The successive microhydration process is described to illustrate in detail the changes in dihydrogen bonding with increasing hydration cluster size...
November 17, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/29116758/robust-stacking-independent-ultrafast-charge-transfer-in-mos2-ws2-bilayers
#16
Ziheng Ji, Hao Hong, Jin Zhang, Qi Zhang, Wei Huang, Ting Cao, Ruixi Qiao, Can Liu, Jing Liang, Chuanhong Jin, Liying Jiao, Kebin Shi, Sheng Meng, Kaihui Liu
Van der Waals-coupled two-dimensional (2D) heterostructures have attracted great attentions recently due to their high potential in the next-generation photodetectors and solar cells. The understanding of charge-transfer process between adjacent atomic layers is the key to design optimal devices as it directly determines the fundamental response speed and photon-electron conversion efficiency. However, general belief and theoretical studies have shown that the charge transfer behaviour depends sensitively on interlayer configurations, which is difficult to control accurately, bringing great uncertainties in device designing...
November 8, 2017: ACS Nano
https://www.readbyqxmd.com/read/29116102/epigenetic-transitions-and-knotted-solitons-in-stretched-chromatin
#17
D Michieletto, E Orlandini, D Marenduzzo
The spreading and regulation of epigenetic marks on chromosomes is crucial to establish and maintain cellular identity. Nonetheless, the dynamic mechanism leading to the establishment and maintenance of tissue-specific, epigenetic pattern is still poorly understood. In this work we propose, and investigate in silico, a possible experimental strategy to illuminate the interplay between 3D chromatin structure and epigenetic dynamics. We consider a set-up where a reconstituted chromatin fibre is stretched at its two ends (e...
November 7, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29111420/viscoelastic-shear-lag-model-to-predict-the-micromechanical-behavior-of-tendon-under-dynamic-tensile-loading
#18
Jiayu Wu, Hong Yuan, Longyuan Li, Kunjie Fan, Shanguang Qian, Bing Li
Owing to its viscoelastic nature, tendon exhibits stress rate-dependent breaking and stiffness function. A Kelvin-Voigt viscoelastic shear lag model is proposed to illustrate the micromechanical behavior of the tendon under dynamic tensile conditions. Theoretical closed-form expressions are derived to predict the deformation and stress transfer between fibrils and interfibrillar matrix while tendon is dynamically stretched. The results from the analytical solutions demonstrate that how the fibril overlap length and fibril volume fraction affect the stress transfer and mechanical properties of tendon...
October 27, 2017: Journal of Theoretical Biology
https://www.readbyqxmd.com/read/29104114/newfound-sex-differences-in-axonal-structure-underlie-differential-outcomes-from-in-vitro-traumatic-axonal-injury
#19
Jean-Pierre Dollé, Andrew Jaye, Stewart A Anderson, Hossein Ahmadzadeh, Vivek B Shenoy, Douglas H Smith
Since traumatic axonal injury (TAI) is implicated as a prominent pathology of concussion, we examined potential sex differences in axon structure and responses to TAI. Rat and human neurons were used to develop micropatterned axon tracts in vitro that were genetically either male or female. Ultrastructural analysis revealed for the first time that female axons were consistently smaller with fewer microtubules than male axons. Computational modeling of TAI showed that these structural differences place microtubules in female axons at greater risk of failure during trauma under the same applied loads than in male axons...
November 13, 2017: Experimental Neurology
https://www.readbyqxmd.com/read/29102268/red-blood-cell-motion-and-deformation-in-a-curved-microvessel
#20
Ting Ye, Nhan Phan-Thien, Chwee Teck Lim, Yu Li
The flow of cells through curved vessels is often encountered in various biomedical and bioengineering applications, such as red blood cells (RBCs) passing through the curved arteries in circulation, and cells sorting through a shear-induced migration in a curved channels. Most of past numerical studies focused on the cell deformation in small straight microvessels, or on the flow pattern in large curved vessels without considering the cell deformation. However, there have been few attempts to study the cell deformation and the associated flow pattern in a curved microvessel...
October 7, 2017: Journal of Biomechanics
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