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https://www.readbyqxmd.com/read/28429001/structure-property-relationships-of-cell-clusters-in-biotissues-2d-analysis
#1
Xiaohua Zhou, Erhu Zhang, Minggang Xia, Lei Zhang, Zhiqi Tian, Jianlin Liu, Shengli Zhang
Gaining insight into the relationships between the self-organized cell structures and the properties of biotissues is helpful for revealing the function of biomaterials and its designing principle. However, the traditionally used random foam model neglects several important details of the frameworks of cell clusters resulting in incomplete conclusions. Herein, we use a more complete model, the cell adhesion model, to investigate the mechanical and morphological properties of the two-dimensional (2D) dry cell foams...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28415920/what-can-the-food-and-drink-industry-do-to-help-achieve-the-5-free-sugars-goal
#2
Sigrid Gibson, Margaret Ashwell, Jenny Arthur, Lindsey Bagley, Alison Lennox, Peter J Rogers, Sara Stanner
AIMS: To contribute evidence and make recommendations to assist in achieving free sugars reduction, with due consideration to the broader picture of weight management and dietary quality. METHODS: An expert workshop in July 2016 addressed options outlined in the Public Health England report 'Sugar reduction: The evidence for action' that related directly to the food industry. Panel members contributed expertise in food technology, public heath nutrition, marketing, communications, psychology and behaviour...
April 1, 2017: Perspectives in Public Health
https://www.readbyqxmd.com/read/28413952/building-new-bridges-between-in-vitro-and-in-vivo-in-early-drug-discovery-where-molecular-modeling-meets-systems-biology
#3
Robert A Pearlstein, Daniel J J McKay, Viktor Hornak, Callum Dickson, Andrei Golosov, Tyler Harrison, Camilo Velez-Vega, José Duca
Cellular drug targets exist within networked function generating systems whose constituent molecular species undergo dynamic interdependent non-equilibrium state transitions in response to specific perturbations (i.e. inputs). Cellular phenotypic behaviors are manifest through the integrated behaviors of such networks. However, in vitro data are frequently measured and/or interpreted with empirical equilibrium or steady state models (e.g. Hill, Michaelis-Menten, Briggs-Haldane) relevant to isolated target populations...
April 14, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28398034/a-general-method-for-large-scale-fabrication-of-semiconducting-oxides-with-high-sers-sensitivity
#4
Xudong Zheng, Feng Ren, Shunping Zhang, Xiaolei Zhang, Hengyi Wu, Xingang Zhang, Zhuo Xing, Wenjing Qin, Yong Liu, Changzhong Jiang
Surface-enhanced Raman spectroscopy (SERS) is a versatile and powerful spectroscopic technique for substance analysis and detection. So far, the highest detection sensitivities have been realized on noble nanostructure substrates, which, however, are costly, unstable, and non-biocompatible. While semiconductor substrates could in principle be used, existing realizations have either resulted in substrates with low sensitivities or used methods that have poor technical control. Here we report a general and versatile method, based on ion irradiation and vacuum annealing, for fabricating large-scale reduced semiconducting oxide SERS substrates with high sensitivities...
April 17, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28390359/transferable-ionic-parameters-for-first-principles-poisson-boltzmann-solvation-calculations-neutral-solutes-in-aqueous-monovalent-salt-solutions
#5
Stefan Ringe, Harald Oberhofer, Karsten Reuter
Implicit solvation calculations based on a Stern-layer corrected size-modified Poisson-Boltzmann (SMPB) model are an effective approach to capture electrolytic effects in first-principles electronic structure calculations. For a given salt solution, they require a range of ion-specific parameters, which describe the size of the dissolved ions as well as thickness and shape of the Stern layer. Out of this defined parameter space, we show that the Stern layer thickness expressed in terms of the solute's electron density and the resulting ionic cavity volume completely determine ion effects on the stability of neutral solutes...
April 7, 2017: Journal of Chemical Physics
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/28388370/will-we-ever-agree-on-protein-requirements-in-the-intensive-care-unit
#7
L John Hoffer, Roland N Dickerson, Robert G Martindale, Stephen A McClave, Juan B Ochoa Gautier
The precise value of the normal adult protein requirement has long been debated. For many reasons-one of them being the difficulty of carrying out long-term nutrition experiments in free-living people-uncertainty is likely to persist indefinitely. By contrast, the controlled environment of the intensive care unit and relatively short trajectory of many critical illnesses make it feasible to use hard clinical outcome trials to determine protein requirements for critically ill patients in well-defined clinical situations...
April 2017: Nutrition in Clinical Practice
https://www.readbyqxmd.com/read/28388125/interaction-entropy-for-protein-protein-binding
#8
Zhaoxi Sun, Yu N Yan, Maoyou Yang, John Z H Zhang
Protein-protein interactions are at the heart of signal transduction and are central to the function of protein machine in biology. The highly specific protein-protein binding is quantitatively characterized by the binding free energy whose accurate calculation from the first principle is a grand challenge in computational biology. In this paper, we show how the interactionentropy approach, which was recently proposed for protein-ligand binding free energy calculation, can be applied to computing the entropic contribution to the protein-protein binding free energy...
March 28, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28379118/on-the-forming-mechanism-of-the-cleaning-airflow-of-pulse-jet-fabric-filters
#9
Cai Jiying, Hao Wenge, Zhang Cong, Yu Jiaqi, Wang Ting
To reveal the formation mechanism of a pulse-jet airflow's cleaning effect in a filter bag, a theoretical model is built by using the theory of gas jet and unitary adiabatic flow according to given specifications and dimensions of the bags and resistance characteristics of the cloth and dust layer. It is about the relationship between cleaning system structure and operating parameters. The model follows the principle that the flow and kinetic energy of jet flow injected into a filter bag should be consistent with the flow of cleaning airflow in the bag and the pressure drop flowing through the filter cloth and dust layer...
April 5, 2017: Journal of the Air & Waste Management Association
https://www.readbyqxmd.com/read/28369071/the-promiscuous-enzyme-medium-chain-3-keto-acyl-coa-thiolase-triggers-a-vicious-cycle-in-fatty-acid-beta-oxidation
#10
Anne-Claire M F Martines, Karen van Eunen, Dirk-Jan Reijngoud, Barbara M Bakker
Mitochondrial fatty-acid beta-oxidation (mFAO) plays a central role in mammalian energy metabolism. Multiple severe diseases are associated with defects in this pathway. Its kinetic structure is characterized by a complex wiring of which the functional implications have hardly been explored. Repetitive cycles of reversible reactions, each cycle shortening the fatty acid by two carbon atoms, evoke competition between intermediates of different chain lengths for a common set of 'promiscuous' enzymes (enzymes with activity towards multiple substrates)...
April 2017: PLoS Computational Biology
https://www.readbyqxmd.com/read/28350161/multiparametric-atomic-force-microscopy-imaging-of-biomolecular-and-cellular-systems
#11
David Alsteens, Daniel J Müller, Yves F Dufrêne
There is a need in biochemical research for new tools that can image and manipulate biomolecular and cellular systems at the nanoscale. During the past decades, there has been tremendous progress in developing atomic force microscopy (AFM) techniques to analyze biosystems, down to the single-molecule level. Force-distance (FD) curve-based AFM in particular has enabled researchers to map and quantify biophysical properties and biomolecular interactions on a wide variety of specimens. Despite its great potential, this AFM method has long been limited by its low spatial and temporal resolutions...
March 28, 2017: Accounts of Chemical Research
https://www.readbyqxmd.com/read/28343237/actogram-analysis-of-free-flying-migratory-birds-new-perspectives-based-on-acceleration-logging
#12
REVIEW
Johan Bäckman, Arne Andersson, Lykke Pedersen, Sissel Sjöberg, Anders P Tøttrup, Thomas Alerstam
The use of accelerometers has become an important part of biologging techniques for large-sized birds with accelerometer data providing information about flight mode, wing-beat pattern, behaviour and energy expenditure. Such data show that birds using much energy-saving soaring/gliding flight like frigatebirds and swifts can stay airborne without landing for several months. Successful accelerometer studies have recently been conducted also for free-flying small songbirds during their entire annual cycle. Here we review the principles and possibilities for accelerometer studies in bird migration...
March 25, 2017: Journal of Comparative Physiology. A, Neuroethology, Sensory, Neural, and Behavioral Physiology
https://www.readbyqxmd.com/read/28332812/hierarchical-nico2s4-nife-ldh-heterostructures-supported-on-nickel-foam-for-enhanced-overall-water-splitting-activity
#13
Jia Liu, Jinsong Wang, Bao Zhang, Yunjun Ruan, Lin Lv, Xiao Ji, Kui Xu, Ling Miao, Jianjun Jiang
Low cost and high efficient bifunctional electrocatalysts for the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) are intensively investigated for overall water splitting. Herein, we combined experimental researches with first-principles calculations based on density functional theory (DFT) to engineer the NiCo2S4@NiFe LDH heterostructures interface for enhancing overall water splitting activity. The DFT calculations exhibit a strong interaction and charge transfer between NiCo2S4 and NiFe LDH, which change the interfacial electronic structure and surface reactivity...
March 23, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28330356/grand-canonical-electronic-density-functional-theory-algorithms-and-applications-to-electrochemistry
#14
Ravishankar Sundararaman, William A Goddard, Tomas A Arias
First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition...
March 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28322397/effect-of-an-acetylene-bond-on-hydrogen-adsorption-in-diamond-like-carbon-allotropes-from-first-principles-to-atomic-simulation
#15
Xuanjun Wu, Lei Li, Tiange Fang, YeTong Wang, Weiquan Cai, Zhonghua Xiang
By inserting an acetylene bond into the organic linkers of porous materials, hydrogen storage can be significantly enhanced; however, the mechanism of this enhancement remains elusive. Herein, we developed a new diamond-like carbon allotrope (referred as diamond-like diacetylene a.k.a. DDA) with medium pores constructed by inserting -C[triple bond, length as m-dash]C-C[triple bond, length as m-dash]C- ligands into the -C-C- bonds of diamond. The structural, mechanical, and electrical properties, as well as hydrogen storage capacities were investigated for this novel material using density functional theory and Monte Carlo simulations...
March 21, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28319663/2h-ws2-quantum-dots-produced-by-modulating-the-dimension-and-phase-of-1t-nanosheets-for-antibody-free-optical-sensing-of-neurotransmitters
#16
Man-Jin Kim, Su-Ji Jeon, Tae Woog Kang, Jong-Min Ju, DaBin Yim, Hye-In Kim, Jung Hyun Park, Jong-Ho Kim
Modulating the dimensions and phases of transition metal dichalcogenides is of great interest to enhance their intrinsic properties or to create new physicochemical properties. Herein, we report an effective approach to synthesize 2H-WS2 quantum dots (QDs) via the dimension and phase engineering of 1T-WS2 nanosheets. The solvothermal reaction of chemically exfoliated 1T-WS2 nanosheets in N-methyl-2-pyrrolidone (NMP) under an N2 atmosphere induced their chopping and phase transition at lower temperature to produce 2H-WS2 QDs with a high quantum yield (5...
March 28, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28318251/molecular-simulation-studies-on-the-binding-selectivity-of-type-i-inhibitors-in-the-complexes-with-ros1-versus-alk
#17
Yuanxin Tian, Yonghuan Yu, Yudong Shen, Hua Wan, Shan Chang, Tingting Zhang, Shanhe Wan, Jiajie Zhang
ROS1 and ALK are promising targets of anti-cancer drugs for non small cell lung cancer. Since they have 49% amide acid sequence homology in the kinases domain and 77% identity at the ATP binding area, some ALK inhibitors also showed some significant responses for ROS1 in the clinical trial, such as the type-I binding inhibitor crizotinib and PF-06463922. As a newly therapeutic target, selective ROS1 inhibitor is relative rarely. Moreover, the molecular basis for the selectivity of ROS1 versus ALK still remains unclear...
March 20, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28297930/analysis-of-spontaneous-oscillations-for-a-three-state-power-stroke-model
#18
Takumi Washio, Toshiaki Hisada, Seine A Shintani, Hideo Higuchi
Our study considers the mechanism of the spontaneous oscillations of molecular motors that are driven by the power stroke principle by applying linear stability analysis around the stationary solution. By representing the coupling equation of microscopic molecular motor dynamics and mesoscopic sarcomeric dynamics by a rank-1 updated matrix system, we derived the analytical representations of the eigenmodes of the Jacobian matrix that cause the oscillation. Based on these analytical representations, we successfully derived the essential conditions for the oscillation in terms of the rate constants of the power stroke and the reversal stroke transitions of the molecular motor...
February 2017: Physical Review. E
https://www.readbyqxmd.com/read/28296416/nuclear-quantum-effects-on-aqueous-electron-attachment-and-redox-properties
#19
Vladimir V Rybkin, Joost VandeVondele
Nuclear quantum effects (NQEs) on the reduction and oxidation properties of small aqueous species (CO2, HO2, and O2) are quantified and rationalized by first-principles molecular dynamics and thermodynamic integration. Vertical electron attachment, or electron affinity, and detachment energies (VEA and VDE) are strongly affected by NQEs, decreasing in absolute value by 0.3 eV going from a classical to a quantum description of the nuclei. The effect is attributed to NQEs that lessen the solvent response upon oxidation/reduction...
March 17, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28294255/photocatalytic-oxygen-evolution-from-low-bandgap-conjugated-microporous-polymer-nanosheets-a-combined-first-principles-calculation-and-experimental-study
#20
Lei Wang, Yangyang Wan, Yanjun Ding, Yuchen Niu, Yujie Xiong, Xiaojun Wu, Hangxun Xu
Nanostructured semiconducting polymers have emerged as a very promising class of metal-free photocatalytic materials for solar water splitting. However, they generally exhibit low efficiency and lack the ability to utilize long-wavelength photons in a photocatalytic oxygen evolution reaction (OER). Here, based on first-principles calculations, we reveal that the two-dimensional (2D) aza-fused conjugated microporous polymer (aza-CMP) with a honeycomb network is a semiconductor with novel layer-dependent electronic properties...
March 15, 2017: Nanoscale
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