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Justin A Lemkul, Alexander D MacKerell
Mg2+ ions are important in biological systems, particularly in stabilizing compact RNA folds. Mg2+ is strongly polarizing, and representing its interactions in heterogeneous environments is a challenge for empirical force field development. To date, the most commonly used force fields in molecular dynamics simulations utilize a pairwise-additive approximation for electrostatic interactions, which cannot account for the significant polarization response in systems containing Mg2+. In the present work, we refine the interactions of Mg2+ with water, Cl- ions, and nucleic acid moieties using a polarizable force field based on the classical Drude oscillator model...
October 19, 2016: Journal of Physical Chemistry. B
Ming Jiang, Hao Wang, Yingjie Li, Haichuan Zhang, Guoxin Zhang, Zhiyi Lu, Xiaoming Sun, Lei Jiang
Constructing a nanostructured electrode with superaerophobic surface property (i.e., superlow adhesion to gas bubbles) has been strikingly highlighted as an advanced technology to minimize the energy loss during various electrochemical gas evolution reactions. Herein, aiming at enhancing the performance of chlorine evolution reaction (ClER), which holds the key for chlor-alkali industry as well as water treatment, a nanostructured RuO2 @TiO2 electrode is demonstrated to overcome the bubble shielding effect, thereby maximizing the working area and offering a robust working condition...
October 18, 2016: Small
Sadegh Salehzadeh, Farahnaz Maleki
In this work, a new equation consist of A⋅⋅⋅B, B⋅⋅⋅C, A⋅⋅⋅BC, and AB⋅⋅⋅C interactions is proposed for calculating the total interaction energy of noncyclic ABC triads. New equations are also proposed for calculating the changes in values of A⋅⋅⋅B and B⋅⋅⋅C interactions on the formation of triad from the corresponding dyads. The advantages of equations proposed here in comparison with many-body interaction energy approach are discussed. All proposed equations were tested in F3 MLi⋅⋅⋅NCH⋅⋅⋅HLH and F3 MLi⋅⋅⋅HLH⋅⋅⋅HCN (M = C, Si; L = Be, Mg) as well as H3 N⋅⋅⋅XY⋅⋅⋅HF (X, Y = F, Cl, Br) noncyclic A⋅⋅⋅B⋅⋅⋅C triads...
October 18, 2016: Journal of Computational Chemistry
Wenjin Yang, Baodan Liu, Tao Fang, Weimmerskirch-Aubatin Jennifer, Labbé Christophe, Zhaosheng Li, Xinglai Zhang, Xin Jiang
Two-dimensional semiconductors with layer thicknesses of a few nanometers to tens of nanometers have attracted tremendous research interest due to their fascinating electrical, optical, and optoelectronic properties and technologically important applications. In this work, two dimensional ternary ZnIn2S4 nanosheets which self-assemble into microflowers have been synthesized through a feasible chemical vapour deposition process. High-resolution transmission electron microscope (HRTEM) analysis reveals that the ZnIn2S4 nanostructure exhibits an extremely high phase purity and a single crystal nature free of dislocations, stacking faults or twins...
October 18, 2016: Nanoscale
Guang-Lin Zhang, Sheng Wang, Jin-Le Hou, Chong-Jiao Mo, Chen-Jie Que, Qin-Yu Zhu, Jie Dai
Although a lot of titanium oxo-clusters (TOCs) have been synthesized and characterized, research studies on their application properties are still limited. The work described here is not only aimed at the synthesis and crystal structures of the TOCs, but also aimed at exploration of their potential applications in molecule based fluorescence labelling and photocatalysis. Three heterometallic TOC compounds with lanthanide (Ln) elements Sm(iii) (1), Eu(iii) (2) and Gd(iii) (3) are prepared and their cluster structures are characterized as LnTi11 cages...
October 18, 2016: Dalton Transactions: An International Journal of Inorganic Chemistry
Myriam Barrejón, María J Gómez-Escalonilla, José Luis G Fierro, Pilar Prieto, José R Carrillo, Antonio M Rodríguez, Gonzalo Abellán, Ma Cruz López-Escalante, Mercedes Gabás, Juan T López-Navarrete, Fernando Langa
After the feasibility of the 1,3-dipolar cycloaddition reaction between nitrile imines and exfoliated graphene by density functional theory calculations was proved, very few-layer graphene was effectively functionalized using this procedure. Hydrazones with different electronic properties were used as precursors for the 1,3-dipoles, and microwave irradiation as an energy source enabled the reaction to be performed in a few minutes. The anchoring of organic addends on the graphene surface was confirmed by Raman spectroscopy, X-ray photoelectron spectroscopy (XPS) and thermogravimetric analysis...
October 18, 2016: Physical Chemistry Chemical Physics: PCCP
Karen Duis, Anja Coors
Due to the widespread use and durability of synthetic polymers, plastic debris occurs in the environment worldwide. In the present work, information on sources and fate of microplastic particles in the aquatic and terrestrial environment, and on their uptake and effects, mainly in aquatic organisms, is reviewed. Microplastics in the environment originate from a variety of sources. Quantitative information on the relevance of these sources is generally lacking, but first estimates indicate that abrasion and fragmentation of larger plastic items and materials containing synthetic polymers are likely to be most relevant...
2016: Environmental Sciences Europe
Bruce C Allen, Melissa J Vincent, DeAnn Liska, Lynne T Haber
We conducted a meta-regression of controlled clinical trial data to investigate quantitatively the relationship between dietary intake of industrial trans fatty acids (iTFA) and increased low-density lipoprotein cholesterol (LDL-C). Previous regression analyses included insufficient data to determine the nature of the dose response in the low-dose region and have nonetheless assumed a linear relationship between iTFA intake and LDL-C levels. This work contributes to the previous work by 1) including additional studies examining low-dose intake (identified using an evidence mapping procedure); 2) investigating a range of curve shapes, including both linear and nonlinear models; and 3) using Bayesian meta-regression to combine results across trials...
October 14, 2016: Food and Chemical Toxicology
Dongqing Kong, Sai Bi, Zonghua Wang, Jianfei Xia, Feifei Zhang
In this work, an in situ growth protocol is introduced to fabricate three-dimensional graphene films (3D GFs) on gold substrates, which are successfully utilized as working electrode for electrochemical detection of nucleic acid (microRNA) and protein (lysozyme) based on a signal-on sensing mechanism. To realize the bridge between the gold substrate and graphene film, a monolayer of 4-aminothiophenol is self-assembled on the substrate, which is then served as connectors for the growth of 3D GFs on the gold substrate by the hydrothermal reduction (HR) technique...
October 18, 2016: Analytical Chemistry
Yves Claude Guillaume, Lydie Lethier, Claire André
TRAIL is a member of the TNF family of cytokines which induces apoptosis of cancer cells via its binding to its cognate receptors, DR5 a high affinity site and DR4 a site of low affinity. Our working group has recently demonstrated that nanovectorization of TRAIL with single wall carbon nanotubes (abbreviated NPT) enhanced TRAIL affinity to the high affinity site DR5 and increased pro apoptotic potential in different human tumor cell lines. In this paper, the DR4 low affinity site was immobilized on a chromatographic support and the effect of temperature on a wide temperature range 1°C-50°C was studied to calculate the thermodynamic parameters of the binding of TRAIL and NPT to DR4 and DR5 receptors...
October 12, 2016: Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences
María Noel Galardo, Agostina Gorga, Joaquín Pedro Merlo, Mariana Regueira, Eliana Herminia Pellizzari, Selva Beatriz Cigorraga, María Fernanda Riera, Silvina Beatriz Meroni
Hypoxia Inducible Factors (HIFs) are master regulators of glycolytic metabolism. HIFs consist of a constitutive HIFbeta (HIFβ) subunit and a HIFalpha (HIFα) subunit, whose half-life depends on prolyl-hydroxylases activity. Inhibition of prolyl-hydroxylases by hypoxia or transition metals, or augmentation of HIFα subunit levels by hormonal stimuli lead to a higher HIF transcriptional activity. On the other hand, it is well known that lactate produced by Sertoli cells is delivered to and used by germ cells as an energy substrate...
October 14, 2016: Biochimie
Yoshiro Urade, Yosuke Nakata, Toshihiro Nakanishi, Masao Kitano
We demonstrate that a self-complementary checkerboard-like metasurface works as a broadband coherent perfect absorber (CPA) when symmetrically illuminated by two counter-propagating incident waves. A theoretical analysis based on wave interference and the results of numerical simulations of the proposed metasurface are provided. In addition, we experimentally demonstrate the proposed CPA in the terahertz regime by using a time-domain spectroscopy technique. We observe that the metasurface can work as a CPA below its lowest diffraction frequency...
October 1, 2016: Optics Letters
Shibing Chu, Emanuele Coccia, Matteo Barborini, Leonardo Guidoni
Electron correlation plays a crucial role in the energetics of reactions catalyzed by transition metal complexes, such as water splitting. In the present work we exploit the performance of various methods to describe the thermodynamics of a simple but representative model of water splitting reaction, based on a single cobalt ion as catalyst. Density Functional Theory (DFT) calculations show a significant dependance on the the adopted functional and not negligible differences with respect to CSSD(T) findings are found along the reaction cycle...
October 17, 2016: Journal of Chemical Theory and Computation
James McDonagh, David S Palmer, Tanja Van Mourik, John B O Mitchell
We compare a range of computational methods for the prediction of sublimation thermodynamics (enthalpy, entropy and free energy of sublimation). These include a model from theoretical chemistry that utilizes crystal lattice energy minimization (with the DMACRYS program) and QSPR models generated by both machine learning (Random Forest and Support Vector Machines) and regression (Partial Least Squares) methods. Using these methods we investigate the predictability of the enthalpy, entropy and free energy of sublimation, with consideration of whether such a method may be able to improve solubility prediction schemes...
October 17, 2016: Journal of Chemical Information and Modeling
Martin J MacInnis, Martin J Gibala
Interval exercise typically involves repeated bouts of relatively intense exercise interspersed by short periods of recovery. A common classification scheme subdivides this method into high-intensity interval training (HIIT; 'near maximal' efforts) and sprint interval training (SIT; 'supramaximal' efforts). Both forms of interval training induce the classic physiological adaptations characteristic of moderate-intensity continuous training (MICT) such as increased aerobic capacity (VO2max ) and mitochondrial content...
October 17, 2016: Journal of Physiology
John Lee
The molecular mechanisms of the bioluminescence systems of the firefly, bacteria, and those utilizing imidazopyrazinone luciferins such as coelenterazine, are gradually being uncovered using modern biophysical methods such as dynamic (ns-ps) fluorescence spectroscopy, NMR, X-ray crystallography, and computational chemistry. The chemical structures of all reactants are well defined and the spatial structures of the luciferases are providing important insight into interactions within the active cavity. It is generally accepted that the firefly and coelenterazine systems, although proceeding by different chemistries, both generate a dioxetanone high energy species that undergoes decarboxylation to form directly the product in its S1 state, the bioluminescence emitter...
October 17, 2016: Photochemistry and Photobiology
Grzegorz Szklarz, Karolina Adrjanowicz, Mateusz Dulski, Justyna Knapik, Marian Paluch
In this work, we have carefully investigated the molecular dynamics in the supercooled liquid and glassy states of the pharmaceutical agent fenofibrate. To do that dielectric relaxation studies at ambient and the elevated pressure were performed. Data collected at atmospheric pressure were found to be in a good agreement with that already reported in the literature. High-pressure studies enable us to distinguish the secondary relaxation processes of the different molecular origin. This includes (i) pressure insensitive $\gamma$-relaxation of the activation energy $E_a$=28 kJ/mol and (ii) $\beta$-relaxation that senses the density increase and originates most probably from the intermolecular movements ($E_a$=77 kJ/mol at 480 MPa)...
October 17, 2016: Journal of Physical Chemistry. B
Carolyn N Haarmeyer, Matthew D Smith, Shishir Chundawat, Deanne Sammond, Timothy A Whitehead
Biological-mediated conversion of pretreated lignocellulosic biomass to biofuels and biochemicals is a promising avenue towards energy sustainability. However, a critical impediment to the commercialization of cellulosic biofuel production is the high cost of cellulase enzymes needed to deconstruct biomass into fermentable sugars. One major factor driving cost is cellulase adsorption and inactivation in the presence of lignin, yet we currently have a poor understanding of the protein structure-function relationships driving this adsorption...
October 17, 2016: Biotechnology and Bioengineering
Qiang Hao, Xiuxiu Niu, Changshun Nie, Simeng Hao, Wei Zou, Jiangman Ge, Daimei Chen, Wenqing Yao
SiO2, an insulator, hardly has any photocatalytic acitivity due to its intrinsic property, and it is generally used as a hard template to increase the surface area of catalysts. However, in this work, we found that the surface state of the insulator SiO2 can promote the migration of photogenerated charge carriers, leading to the enhancement of the photooxidation ability of graphitic carbon nitride (g-C3N4). A one-pot calcination method was employed to prepare g-C3N4/SiO2 composites using melamine and SiO2 as precursors...
October 17, 2016: Physical Chemistry Chemical Physics: PCCP
Chao Wan, Zhixiu Hao, Xiqiao Feng
Locusts have excellent jumping and kicking abilities to survive in nature, which are achieved through the energy storage and release processes occurring in cuticles, especially in the semi-lunar processes (SLP) at the femorotibial joints. As yet, however, the strain energy-storage mechanisms of the SLP cuticles remain unclear. To decode this mystery, we investigated the microstructure, material composition, and mechanical properties of the SLP cuticle and its remarkable strain energy-storage mechanisms for jumping and kicking...
October 17, 2016: Scientific Reports
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