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https://www.readbyqxmd.com/read/28441731/polyphenolic-compounds-and-digestive-enzymes-in-vitro-non-covalent-interactions
#1
REVIEW
Alejandra I Martinez-Gonzalez, Ángel G Díaz-Sánchez, Laura A de la Rosa, Claudia L Vargas-Requena, Ismael Bustos-Jaimes, And Emilio Alvarez-Parrilla
The digestive enzymes-polyphenolic compounds (PCs) interactions behind the inhibition of these enzymes have not been completely studied. The existing studies have mainly analyzed polyphenolic extracts and reported inhibition percentages of catalytic activities determined by UV-Vis spectroscopy techniques. Recently, pure PCs and new methods such as isothermal titration calorimetry and circular dichroism have been applied to describe these interactions. The present review focuses on PCs structural characteristics behind the inhibition of digestive enzymes, and progress of the used methods...
April 22, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28440916/high-temperature-crystal-structure-and-chemical-bonding-in-thermoelectric-germanium-selenide-gese
#2
Mattia Sist, Carlo Gatti, Peter Nørby, Simone Cenedese, Hidetaka Kasai, Kenichi Kato, Bo B Iversen
The discovery of the ultra-high thermoelectric figure of merit of 2.6 in SnSe has drawn attention to other lead-free IV-VI orthorhombic semiconductors. GeSe has been predicted to possess thermoelectric performances comparable to SnSe. Here, a complete structural study is reported of GeSe with temperature by means of high-resolution synchrotron powder X-ray diffraction. In the orthorhombic phase, the evolution of the bond distances with temperature is shown to deviate significantly with respect to SnSe. Analysis of the chemical bonding within the Quantum Theory of Atoms in Molecules shows that GeSe is ionic with van der Waals interlayer interactions...
April 25, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28440793/wavelength-dependent-plasmon-mediated-coalescence-of-two-gold-nanorods
#3
Jiunn-Woei Liaw, Wu-Chun Lin, Mao-Kuen Kuo
Plasmon-mediated coalescence of two nearby gold nanorods (NRs) suspended in water induced by the illumination of a linearly polarized (LP) light was studied theoretically. We analyzed the coupled optical forces and torques in terms of Maxwell's stress tensor upon two identical NRs irradiated by a LP plane wave using the multiple multipole method to estimate the optomechanical outcome. Numerical results show that the light-matter interaction can perform attraction or repulsion, depending on their initial configurations...
April 25, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28440644/direct-observation-of-the-ultrafast-evolution-of-open-shell-biradical-in-photochromic-radical-dimer
#4
Yoichi Kobayashi, Hajime Okajima, Hikaru Sotome, Takeshi Yanai, Katsuya Mutoh, Yusuke Yoneda, Yasuteru Shigeta, Akira Sakamoto, Hiroshi Miyasaka, Jiro Abe
Delocalized biradicals have been extensively studied because of fundamental interests to singlet biradicals and several potential applications such as to two-photon absorption materials. However, many of the biradical studies only focus on the static properties of the rigid molecular structures. It is expected that the biradical properties of the delocalized biradicals are sensitive to the subtle changes of the molecular structures and their local environments. Therefore, the studies of the dynamic properties of the system will give further insight into stable radical chemistry...
April 25, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28440043/self-sealed-bionic-long-microchannels-with-thin-wall-and-designable-nanoholes-prepared-by-line-contact-capillary-force-assembly
#5
Zhao-Xin Lao, Yan-Lei Hu, Deng Pan, Ren-Yan Wang, Chen-Chu Zhang, Jin-Cheng Ni, Bing Xu, Jia-Wen Li, Dong Wu, Jia-Ru Chu
Long microchannels with thin walls, small width, and nanoholes or irregular shaped microgaps, which are similar to capillaries or cancerous vessels, are urgently needed to simulate the physiological activities in human body. However, the fabrication of such channels remains challenging. Here, microchannels with designable holes are manufactured by combining laser printing with line-contact capillary-force assembly. Two microwalls are first printed by femtosecond laser direct-writing, and subsequently driven to collapse into a channel by the capillary force that arises in the evaporation of developer...
April 25, 2017: Small
https://www.readbyqxmd.com/read/28437062/molecular-arrangement-and-charge-transfer-in-c60-graphene-heterostructures
#6
Claudia Ojeda-Aristizabal, Elton J G Santos, Seita Onishi, Aiming Yan, Haider Imad Rasool, Salman Kahn, Yinchuan Lv, Drew Latzke, Jairo Velasco, Michael F Crommie, Matthew Sorensen, Kenneth Gotlieb, Chiu-Yun Lin, Kenji Watanabe, Takashi Taniguchi, Alessandra Lanzara, Alex Zettl
Charge transfer at the interface between dissimilar materials is at the heart of electronics and photovoltaics. Here we study the molecular orientation, electronic structure, and local charge transfer at the interface region of C60 deposited on graphene, with and without supporting substrates such as hexagonal boron nitride. We employ ab initio density functional theory with van der Waals (vdW) interactions, and experimentally characterize interface devices using high-resolution transmission electron microscopy and electronic transport...
April 24, 2017: ACS Nano
https://www.readbyqxmd.com/read/28436661/performance-of-van-der-waals-corrected-functionals-for-guest-adsorption-in-the-m2-dobdc-metal-organic-frameworks
#7
Bess Vlaisavljevich, Johanna M Huck, Zeric Hulvey, Kyuho Lee, Jarad A Mason, Jeffrey B Neaton, Jeffrey R Long, Craig M Brown, Dario Alfè, Angelos Michaelides, Berend Smit
Small molecule binding in metal-organic frameworks (MOFs) can be accurately studied both experimentally and computationally, provided the proper tools are employed. Herein, we compare and contrast properties associated with guest binding by means of density functional theory (DFT) calculations using nine different functionals for the M2(dobdc) (dobdc4- = 2,5-dioxido,1,4-benzenedicarboxylate) series where M = Mg, Mn, Fe, Co, Ni, Cu, and Zn. Additionally, we perform Quantum Monte Carlo (QMC) calculations for one system to determine if this method can be used to assess the performance of DFT...
April 24, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28436529/modifying-surface-forces-through-control-of-surface-potentials
#8
Ran Tivony, Jacob Klein
Combining direct surface force measurements with in situ regulation of surface potential provides an exceptional opportunity for investigating and manipulating interfacial phenomena. Recently, we studied the interaction between gold and mica surfaces in water with no added salt, while controlling the metal potential, and found that the surface charge at the metal may vary, and possibly even change its sign, as it progressively approaches the (constant-charge) mica surface [Langmuir, 2015, 31(47), 12845-12849]...
April 24, 2017: Faraday Discussions
https://www.readbyqxmd.com/read/28436432/band-structure-engineered-layered-metals-for-low-loss-plasmonics
#9
Morten N Gjerding, Mohnish Pandey, Kristian S Thygesen
Plasmonics currently faces the problem of seemingly inevitable optical losses occurring in the metallic components that challenges the implementation of essentially any application. In this work, we show that Ohmic losses are reduced in certain layered metals, such as the transition metal dichalcogenide TaS2, due to an extraordinarily small density of states for scattering in the near-IR originating from their special electronic band structure. On the basis of this observation, we propose a new class of band structure engineered van der Waals layered metals composed of hexagonal transition metal chalcogenide-halide layers with greatly suppressed intrinsic losses...
April 24, 2017: Nature Communications
https://www.readbyqxmd.com/read/28436296/synthesis-characterization-dna-and-hsa-binding-studies-of-isomeric-pd-ii-antitumor-complexes-using-spectrophotometry-techniques
#10
Sareh Zareian-Jahromi, Hassan Mansouri-Torshizi
Two new Palladium(II) isomeric complexes, [Pd(Gly)(Leu)](I) and [Pd(Gly)(Ile)](II), where Gly is glycine, and Leu and Ile are isomeric amino acids (leucine and isoleucine), have been synthesized and characterized by elemental analysis, molar conductivity measurements, FT-IR, (1)H NMR and UV-Vis. The complexes have been tested for their In vitro cytotoxicity against cancer cell line K562 and their binding properties to calf thymus DNA (CT-DNA) and human serum albumin (HSA) have also been investigated by multispectroscopic techniques...
April 23, 2017: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/28435740/crystal-structure-of-3-3-biisoxazole-5-5-bis-methyl-ene-dinitrate-bidn
#11
Rosario C Sausa, Rose A Pesce-Rodriguez, Leah A Wingard, Pablo E Guzmán, Jesse J Sabatini
The mol-ecular structure of the title energetic compound, C8H6N4O8, is composed of two planar isoxazole rings and two near planar alkyl-nitrate groups (r.m.s deviation = 0.006 Å). In the crystal, the mol-ecule sits on an inversion center, thus Z' = 0.5. The dihedral angle between the isoxazole ring and the nitrate group is 69.58 (8)°. van der Waals contacts dominate the inter-molecular inter-actions. Inversion-related rings are in close slip-stacked proximity, with an inter-planar separation of 3.101 (3) Å [centroid-centroid distance = 3...
April 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28432960/molecular-dynamic-simulations-on-tkx-50-rdx-cocrystal
#12
Shuling Xiong, Shusen Chen, Shaohua Jin
Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) is a newly synthesized energetic material with excellent comprehensive properties. Cyclotrimethylenetrinitramine (RDX) is currently one of the most widely used energetic materials in the world. TKX-50 and RDX supercell models and TKX-50/RDX cocrystal model were constructed based on their crystal cell parameters and the formation mechanism of cocrystal, respectively, then they were simulated by molecular dynamics (MD) simulations. The maximum trigger bond (NNO2) length(Lmax), binding energy (Ebind), radial distribution function (RDF), cohesive energy density(CED) and mechanical properties were simulated at different temperatures based on the simulated equilibrium structures of the models...
March 19, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28430504/topological-exciton-bands-in-moir%C3%A3-heterojunctions
#13
Fengcheng Wu, Timothy Lovorn, A H MacDonald
Moiré patterns are common in van der Waals heterostructures and can be used to apply periodic potentials to elementary excitations. We show that the optical absorption spectrum of transition metal dichalcogenide bilayers is profoundly altered by long period moiré patterns that introduce twist-angle dependent satellite excitonic peaks. Topological exciton bands with nonzero Chern numbers that support chiral excitonic edge states can be engineered by combining three ingredients: (i) the valley Berry phase induced by electron-hole exchange interactions, (ii) the moiré potential, and (iii) the valley Zeeman field...
April 7, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28430443/theoretical-investigation-of-the-binding-of-nucleobases-to-cucurbiturils-by-dispersion-corrected-dft-approaches
#14
Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha
The encapsulation of nucleobases, inside CB7 has gained prominence due to its use as anticancer and antiviral drugs. With this respect, the nonconvalent interactions exists in the nucleobases encapsulated inside the CB7 cavity have been analyzed employing the dispersion corrected density functional theory. The CBn cavity has the ability to encapsulate two guest nucleobases molecules, when they are aligned in parallel configuration. The computed association energy using the two and three body correction method computed at B3LYP-D3 level is close to the experimental estimate...
April 21, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28430427/performance-of-the-amoeba-water-model-in-the-vicinity-of-qm-solutes-a-diagnosis-using-energy-decomposition-analysis
#15
Yuezhi Mao, Yihan Shao, Jacek Dziedzic, Chris-Kriton Skylaris, Teresa Head-Gordon, Martin Head-Gordon
The importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized with respect to both the QM electronic density and the MM induced dipoles. This QM/AMOEBA model is implemented through the Q-Chem/LibEFP code interface and then applied to the evaluation of solute-solvent interaction energies for various systems ranging from the water dimer to neutral and ionic solutes (NH3, NH4(+) , CN(-)) surrounded by increasing numbers of water molecules (up to 100)...
April 21, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28429102/improved-systemic-treatment-for-early-breast-cancer-improves-cure-rates-modifies-metastatic-pattern-and-shortens-post-metastatic-survival-35-year-results-from-the-munich-cancer-registry
#16
Dieter Hölzel, Renate Eckel, Ingo Bauerfeind, Bernd Baier, Thomas Beck, Michael Braun, Johannes Ettl, Ulrich Hamann, Marion Kiechle, Sven Mahner, Christian Schindlbeck, Johann de Waal, Nadia Harbeck, Jutta Engel
PURPOSE: Systemic therapies (ATHs) in early breast cancer have improved the survival of breast cancer (BC) patients in recent decades. The magnitude of the changes in overall, metastasis-free (MFS) and post-metastatic (PMS) survival and in the metastasis (MET) pattern will be described. PATIENT AND METHODS: We analysed 60,227 patients with a diagnosis of T-N-M0 BC between 1978 and 2013 and 11,983 patients with metastases (MET) in the Munich Cancer Registry. Patients will be divided into four time periods to identify relationships between BC and METs...
April 20, 2017: Journal of Cancer Research and Clinical Oncology
https://www.readbyqxmd.com/read/28428126/interactions-of-tetracyclines-with-ovalbumin-the-main-allergen-protein-from-egg-white-spectroscopic-and-electrophoretic-studies
#17
Maria Dayanne de A Dantas, Humberto de Araújo Tenório, Thiago Inácio B Lopes, Hugo Juarez V Pereira, Anita J Marsaioli, Isis M Figueiredo, Josué Carinhanha Caldas Santos
The interactions of tetracycline (TC), oxytetracycline (OTC) and chlortetracycline (CTC) with ovalbumin (OVA), the main allergen protein of egg white, were investigated by molecular spectroscopy and electrophoresis at three pH conditions (1.5, 4.6 and 7.4). Molecular and synchronous fluorescence, UV-vis spectroscopy, electrophoresis and (1)H NMR were used to study the interaction process. Tetracyclines interact with ovalbumin fluorescence by a static quenching mechanism with non-fluorescent complex formation changing the native protein structure...
April 17, 2017: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/28427345/variation-in-gp-decisions-on-antihypertensive-treatment-in-oldest-old-and-frail-individuals-across-29-countries
#18
Sven Streit, Marjolein Verschoor, Nicolas Rodondi, Daiana Bonfim, Robert A Burman, Claire Collins, Gerasimovska Kitanovska Biljana, Sandra Gintere, Raquel Gómez Bravo, Kathryn Hoffmann, Claudia Iftode, Kasper L Johansen, Ngaire Kerse, Tuomas H Koskela, Sanda Kreitmayer Peštić, Donata Kurpas, Christian D Mallen, Hubert Maisoneuve, Christoph Merlo, Yolanda Mueller, Christiane Muth, Marija Petek Šter, Ferdinando Petrazzuoli, Thomas Rosemann, Martin Sattler, Zuzana Švadlenková, Athina Tatsioni, Hans Thulesius, Victoria Tkachenko, Peter Torzsa, Rosy Tsopra, Tuz Canan, Rita P A Viegas, Shlomo Vinker, Margot W M de Waal, Andreas Zeller, Jacobijn Gussekloo, Rosalinde K E Poortvliet
BACKGROUND: In oldest-old patients (>80), few trials showed efficacy of treating hypertension and they included mostly the healthiest elderly. The resulting lack of knowledge has led to inconsistent guidelines, mainly based on systolic blood pressure (SBP), cardiovascular disease (CVD) but not on frailty despite the high prevalence in oldest-old. This may lead to variation how General Practitioners (GPs) treat hypertension. Our aim was to investigate treatment variation of GPs in oldest-olds across countries and to identify the role of frailty in that decision...
April 20, 2017: BMC Geriatrics
https://www.readbyqxmd.com/read/28426214/calix-5-arene-through-the-annulus-threading-of-dialkylammonium-guests-weakly-paired-to-the-tfpb-anion
#19
Margherita De Rosa, Carmen Talotta, Carmine Gaeta, Annunziata Soriente, Placido Neri, Sebastiano Pappalardo, Giuseppe Gattuso, Anna Notti, Melchiorre F Parisi, Ilenia Pisagatti
The through-the-annulus threading of calix[5]arene penta-O-ethers by dialkylammonium cations coupled to the loosely coordinating superweak TFPB- anion has been successfully accomplished. 1H NMR titration data show that the preorganization of the calix[5]arene scaffold leads to great thermodynamic stability of the pseudorotaxane complexes as well as to a favorable kinetic of threading. Accordingly, calix[5]arene 1c, bearing tert-butyl groups at the wide rim, was threaded by all the cations under study (with the exception of the dibenzylammonium 2b+) more tightly than the other derivatives under investigation (Kas up to 2...
April 20, 2017: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/28426089/ferrogels-based-on-entrapped-metallic-iron-nanoparticles-in-a-polyacrylamide-network-extended-derjaguin-landau-verwey-overbeek-consideration-interfacial-interactions-and-magnetodeformation
#20
Ajay Shankar, Alexander P Safronov, Ekaterina A Mikhnevich, Igor V Beketov, Galina V Kurlyandskaya
A new kind of ferrogel with entrapped metallic iron nanoparticles causing unusual magnetodeformation is presented. Crosslinked polyacrylamide (PAAm) based ferrogels embedded with iron nanoparticles (MNPs) were synthesized by free radical polymerization in aqueous medium. Spherical iron MNPs with average diameter 66 nm were synthesized by the electrical explosion of wire and modified by interfacial adsorption of linear polyacrylamide (LPAAm). Extended Derjaguin-Landau-Verwey-Overbeek (xDLVO) calculations based on the superposing of van der Waals, electrostatic, steric, and magnetic contributions showed that polymeric encapsulation of nanoparticles by LPAAm is one of the most suitable pathways for preparing stable aqueous dispersions of iron nanoparticles...
April 20, 2017: Soft Matter
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