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Dan-Ping Gong, Tai-Bao Gao, Deng-Ke Cao, Michael D Ward
Cyclometalated Ir(iii) complexes [Ir(dfppy)2(qbiH)](PF6) (1), [Ir(dfppy)2(qbim)](PF6)·H2O (2), [Ir(dfppy)2(qbio)](PF6) (3) and [Ir(dfppy)2(qbi)] (4) have been designed and prepared, in which the N^N ligands qbiH, qbim and qbio incorporate different substituent groups R on their imidazole units (H atom, CH3 group and n-C8H17 group, respectively) in order to explore the influence of the substituent groups R and the protonation/deprotonation state of imidazole units in these Ir(iii) complexes on their structures and luminescence behaviors...
December 8, 2016: Dalton Transactions: An International Journal of Inorganic Chemistry
Aleksandar Matković, Jakob Genser, Daniel Lüftner, Markus Kratzer, Radoš Gajić, Peter Puschnig, Christian Teichert
This study focuses on hexagonal boron nitride as an ultra-thin van der Waals dielectric substrate for the epitaxial growth of highly ordered crystalline networks of the organic semiconductor parahexaphenyl. Atomic force microscopy based morphology analysis combined with density functional theory simulations reveal their epitaxial relation. As a consequence, needle-like crystallites of parahexaphenyl grow with their long axes oriented five degrees off the hexagonal boron nitride zigzag directions. In addition, by tuning the deposition temperature and the thickness of hexagonal boron nitride, ordered networks of needle-like crystallites as long as several tens of micrometers can be obtained...
December 8, 2016: Scientific Reports
Leila Karami, Ali Akbar Saboury, Elham Rezaee, Sayyed Abbas Tabatabai
The soluble epoxide hydrolase (sEH) enzyme plays an important role in the metabolism of endogenous chemical mediators involved in the regulation of blood pressure and inflammation. Inhibition of sEH provides a new approach to the treatment of inflammation, hypertension and atherosclerosis. In this study, the binding modes and inhibition mechanisms of the new oxadiazole-based amide inhibitors of the human soluble epoxide hydrolase were investigated by molecular docking and molecular dynamics (MD) simulation followed by the MM-GBSA method to calculate the binding free energy of each inhibitor to sEH...
December 7, 2016: European Biophysics Journal: EBJ
Paul Gaß, Peter A Fasching, Tanja Fehm, Johann de Waal, Mahdi Rezai, Bernd Baier, Gerold Baake, Hans-Christian Kolberg, Martin Guggenberger, Mathias Warm, Nadia Harbeck, Rachel Wuerstlein, Jörg-Uwe Deuker, Peter Dall, Barbara Richter, Grischa Wachsmann, Cosima Brucker, Jan W Siebers, Nikos Fersis, Thomas Kuhn, Christopher Wolf, Hans-Walter Vollert, Georg-Peter Breitbach, Wolfgang Janni, Robert Landthaler, Andreas Kohls, Daniela Rezek, Thomas Noesselt, Gunnar Fischer, Stephan Henschen, Thomas Praetz, Volker Heyl, Thorsten Kühn, Thomas Krauss, Christoph Thomssen, Andre Hohn, Hans Tesch, Christoph Mundhenke, Alexander Hein, Claudia Rauh, Christian M Bayer, Adib Jacob, Katja Schmidt, Erik Belleville, Peyman Hadji, Sara Y Brucker, Matthias W Beckmann, Diethelm Wallwiener, Sherko Kümmel, Christian R Löhberg
BACKGROUND: Decision-making for or against neoadjuvant or adjuvant chemotherapy in postmenopausal patients with hormone receptor-positive breast cancer does not follow any clear guidelines, and some patients may unnecessarily undergo chemotherapy and be exposed to the associated toxicity. The aim of this study was to identify the patient population for whom this issue may bear relevance. METHODS: Patients being treated with letrozole in the prospective multicenter noninterventional EvAluate-TM study were recruited...
October 2016: Breast Care
Dibyajyoti Ghosh, Swapan K Pati
The use of pristine as well as structurally modified two-dimensional materials to efficiently trap and separate various harmful gases from the atmosphere is an intensively explored field of current research. In this paper, we have computationally demonstrated the efficient trapping of several polar poisonous and greenhouse gases on top of different kinds of pyridinic/pyrrolic nitrogen-doped graphene sheets. van der Waals corrected Born-Oppenheimer molecular dynamics (BOMD) studies evidently demonstrate the trapping of the gas molecules on top of the defect-sites of the sheets at room-temperature...
December 5, 2016: Physical Chemistry Chemical Physics: PCCP
Milaine Roet, Jochem K H Spoor, M de Waal, Max J Kros, Sanjay B Harhangi, Ruben Dammers
Calcification of the ligamentum flavum (CLF) can cause myelopathy due to spinal cord compression. Only several cases in Caucasian patients have been described. Neurological deterioration can only be stopped by surgical decompression. We report a 63-year-old Caucasian woman presenting with progressive pins-and-needles sensations in both hands, worsened by painful paresthesia in both lower extremities. MRI showed a dorsal compressive mass extending from C2 to Th3 vertebrae with myelopathy at the level of C6. A laminectomy was performed, which improved clinical symptoms...
2016: SpringerPlus
Andrea Zen, Loïc M Roch, Stephen J Cox, Xiao Liang Hu, Sandro Sorella, Dario Alfè, Angelos Michaelides
Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on clay surfaces is crucial. In this regard computer simulations play an important role, yet the accuracy of widely used empirical force fields (FF) and density functional theory (DFT) exchange-correlation functionals is often unclear in adsorption systems dominated by weak interactions...
November 23, 2016: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
P Chanphai, E Froehlich, J S Mandeville, H A Tajmir-Riahi
PAMAM dendrimers form strong protein conjugates that are used in drug delivery systems. We report the thermodynamic and binding analysis of polyamidoamine (PAMAM-G4) conjugation with human serum albumin (HSA), bovine serum albumin (BSA) and milk beta-lactoglobulin (b-LG) in aqueous solution at physiological pH. Hydrophobicity played a major role in PAMAM-protein interactions with more hydrophobic b-LG forming stronger polymer-protein conjugates. Thermodynamic parameters showed PAMAM-protein bindings occur via hydrophobic and H-bonding contacts for b-LG, while van der waals and H-bonding interactions prevail in HSA and BSA-polymer conjugates...
November 27, 2016: Colloids and Surfaces. B, Biointerfaces
Jie Li
In this Letter, coalescence-bouncing transitions of head-on binary droplet collisions are predicted by a novel macroscopic model based entirely on fundamental laws of physics. By making use of the lubrication theory of Zhang and Law [Phys. Fluids 23, 042102 (2011)], we have modified the Navier-Stokes equations to accurately account for the rarefied nature of the interdroplet gas film. Through the disjoint pressure model, we have incorporated the intermolecular van der Waals forces. Our model does not use any adjustable (empirical) parameters...
November 18, 2016: Physical Review Letters
Yuto Satoh, Saeka Yonemori, Mitsuhiro Hirose, Hiroko Shogaki, Hiroshi Wakimoto, Yoshinori Kitagawa, Bin Gotoh, Tsuyoshi Shirai, Ken-Ichi Takahashi, Masae Itoh
The fusion (F) protein of measles virus (MV) performs refolding from the thermodynamically metastable prefusion form to the highly stable postfusion form via an activated unstable intermediate stage, to induce membrane fusion. Some amino acids involved in the fusion regulation cluster in the heptad repeat B (HR-B) domain of the stalk region, among which substitution of residue 465 by various amino acids revealed that fusion activity correlates well with its side chain length from the Cα (p<0.01) and van der Waals volume (p<0...
December 1, 2016: Journal of General Virology
Fan Xie, Shengxiang Gong, Wei Zhang, Jinhong Wu, Zhengwu Wang
In this study, we extracted lignin from Canna edulis ker residue. Its chemical structure, inhibitory activity on α-d-glucosidase, and kinetics as well as interaction mechanism were investigated by using spectrum analysis and docking simulation. The isolated lignin was composed by guaiacyl and syringal units, and exhibited stronger inhibition on α-d-glucosidase than acarbose with the half maximal inhibitory concentration at 5.3±0.3μM. It was a non-competitive inhibitior with Km and Ki values of 0.53±0.02mM and 0...
November 28, 2016: International Journal of Biological Macromolecules
Cheng Lian, Shuangliang Zhao, Honglai Liu, Jianzhong Wu
Understanding the charging kinetics of electric double layers is of fundamental importance for the design and development of novel electrochemical devices such as supercapacitors and field-effect transistors. In this work, we study the dynamic behavior of room-temperature ionic liquids using a classical time-dependent density functional theory that accounts for the molecular excluded volume effects, the electrostatic correlations, and the dispersion forces. While the conventional models predict a monotonic increase of the surface charge with time upon application of an electrode voltage, our results show that dispersion between ions results in a non-monotonic increase of the surface charge with the duration of charging...
November 28, 2016: Journal of Chemical Physics
John F Dobson, Andreas Savin, János G Ángyán, Ru-Fen Liu
We consider the zero-temperature van der Waals (vdW) interaction between two molecules, each of which has a zero or near-zero electronic gap between a ground state and the first excited state, using a toy model molecule (equilateral H3) as an example. We show that the van der Waals energy between two ground state molecules falls off as D(-3) instead of the usual D(-6) dependence, when the molecules are separated by distance D. We show that this is caused by a perfect "spooky" correlation between the two fluctuating electric dipoles...
November 28, 2016: Journal of Chemical Physics
Ruina Liu, Baoxin Liao, Xiangdong Guo, Debo Hu, Hai Hu, Luojun Du, Hua Yu, Guangyu Zhang, Xiaoxia Yang, Qing Dai
The performance of electronic circuits is becoming limited by on-chip digital information transmission. Graphene plasmons with ultra-high confinement and low damping rates offer an effective solution to this problem as they allow for the implementation of optical interconnects. However, direct contact with the semiconductor always deteriorates the plasmonic properties due to large damping of the plasmon in the semiconductor. Here, we studied graphene plasmons in heterostructures of graphene and monolayer MoS2 which represents a promising semiconductor for next-generation electronic devices...
December 1, 2016: Nanoscale
Bao Zha, Meiqiu Dong, Xinrui Miao, Shan Peng, Yican Wu, Kai Miao, Yi Hu, Wenli Deng
Herein, the photophysical properties of two π-conjugated thienophenanthrene derivatives (6,9- and 5,10-DBTD) are reported. Their self-assembled monolayers in aliphatic hydrocarbon solvents under different concentrations were investigated by scanning tunneling microscopy on a graphite surface. The STM results revealed that the self-assembled structures of the two geometrical isomers exhibited absolutely different behaviors. At the aliphatic solvent/graphite interface, 6,9-DBTD produced almost a single stable coassembled linear structure, except for that with n-tridecane as the solvent...
December 1, 2016: Nanoscale
Ling-Li Deng, Maierhaba Taxipalati, Fei Que, Hui Zhang
Attempts were made to solubilize thymol in Tween 80 micelle to study the solubilization mechanism of thymol and the effect of solubilization on its antioxidant activity. The maximum solubilized concentration of thymol in a 2.0% (w/v) Tween 80 micelle solution is 0.2 wt%. There was no significant difference in Z-average diameter between the empty micelles and thymol solubilized micelles. (1)H NMR spectra indicated that 3-H and 4-H on the benzene ring of thymol interacted with the ester group between the hydrophilic head group and the hydrophobic tail group of Tween 80 by Van der Waals' force...
December 1, 2016: Scientific Reports
Hongsik Byun, Jiayun Hu, Phakkhananan Pakawanit, Laongnuan Srisombat, Jun-Hyun Kim
The in situ formation of dielectric silica (SiO2) particles was carried out in the presence of temperature-responsive poly(N-isopropylacrylamide) particles. Unlike the typical sol-gel method used to prepare various SiO2 particles, the highly uniform growth of SiO2 particles was achieved within the cross-linked polymer particles (i.e., the polymer particles were filled with the SiO2 particles) simply by utilizing interfacial interactions, including the van der Waals attractive force and hydrogen bonding in nanoscale environments...
December 1, 2016: Nanotechnology
M J van der Steen, Y R P de Waal, A Westermann, B Tops, W Leenders, P B Ottevanger
The incidence of endometrial carcinoma is rising and the patients with distant metastases have a poor prognosis, especially when progression of disease occurs after systemic treatment with hormonal therapy or chemotherapy. Pazopanib, a multi-targeted inhibitor of several oncogenic receptor tyrosine kinases, has been investigated in patients with chemotherapy-resistant endometrial carcinoma or patients for whom chemotherapy is contraindicated. In this report we will describe a spectacular response to pazopanib in a patient with recurrent metastatic endometrial carcinoma...
November 2016: Netherlands Journal of Medicine
Gauri Misra, Shipra Gupta, Neetu Jabalia
Platinum coordination compounds having cis geometry are frequently prescribed for various types of cancers. Protein dysregulation is one of the major factors contributing towards cancer metastasis. Head and neck squamous cell carcinoma (HNSCC) is one of the cancers where platinum-based compounds are used either alone or in combination with radiation as therapy. The underlying interactions of these compounds with both DNA and proteins are crucial for the drug response. The compounds forms DNA adducts which are recognized by conserved, non-chromosomal high-mobility group box 1 (HMGB1) proteins...
November 30, 2016: Interdisciplinary Sciences, Computational Life Sciences
Canlan Jiang, Hao Cai, Lulu Chen, Liwei Chen, Tianming Cai
Biochars derived from Pinus massoniana and Cunninghamia lanceolata trunks (abbreviated as PB and CB, respectively) were used to investigate their potential capabilities to improve lead (Pb(II)) and antibiotic florfenicol (FLO) immobilization in soil. Results shows that, after incubation for 60 days, the maximum adsorption capacities (Q m ) of biochar-treated soils (soil-PB and soil-CB) for Pb(II) was increased by 27 and 14 %, respectively, compared with pristine soil sample. In the case of FLO, however, the Q m of biochar-treated soils were enhanced by 266 and 206 % for soil-PB and soil-CB, respectively...
November 30, 2016: Environmental Science and Pollution Research International
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