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Hossein Sojoudi, Hadi Arabnejad, Asif Raiyan, Siamack A Shirazi, Gareth H McKinley, Karen K Gleason
Ice formation and accumulation on surfaces can result in severe problems for solar photovoltaic installations, offshore oil platforms, wind turbines and aircrafts. In addition, blockage of pipelines by formation and accumulation of clathrate hydrates of natural gases has safety and economical concerns in oil and gas operations, particularly at high pressures and low temperatures such as those found in subsea or arctic environments. Practical adoption of icephobic/hydrate-phobic surfaces requires mechanical robustness and stability under harsh environments...
March 16, 2018: Soft Matter
Elizabeth A Duffy, Wendy Fitzgerald, Kelley Boyle, Radha Rohatgi
BACKGROUND: Cisplatin has been used as a chemotherapeutic agent to treat many different cancers. A well-known side effect of cisplatin is nephrotoxicity, which is the primary dose-limiting toxicity. Hydration in conjunction with appropriate diuresis can decrease the incidence of nephrotoxicity. OBJECTIVES: This article aims to identify best practices in supportive therapy for patients receiving cisplatin therapy. METHODS: A team was assembled to review research-based evidence and summarize recommendations to address appropriate hydration regimens and forced diuresis for patients receiving cisplatin chemotherapy...
April 1, 2018: Clinical Journal of Oncology Nursing
Chun-Yu Wang, Shuai Jiang, Yi-Rong Liu, Hui Wen, Zhongquan Wang, Ya-Juan Han, Teng Huang, Wei Huang
Ammonia and amines are important common trace atmospheric species that can enhance new particle formation (NPF) in the Earth's atmosphere. However, the synergistic effect of these two bases involving nucleation is still lacking. We studied the most stable geometric structures and thermodynamics of quaternary (NH3)(CH3NH2)(H2SO4)m(H2O)n (m = 1-3, n = 0-4) clusters at the PW91PW91/6-311++G(3df,3pd) level of theory for the first time. We find that the proton transfer from H2SO4 molecule to CH3NH2 molecule is easier than to NH3 molecule in the free or hydrated H2SO4-base clusters, and thus leads to the stability...
March 16, 2018: Journal of Physical Chemistry. A
Sunandan Mukherjee, Chandran Nithin, Yasaswi Divakaruni, Ranjit Prasad Bahadur
We dissect the protein-protein interfaces into water preservation (WP), water hydration (WH) and water dehydration (WD) sites by comparing the water mediated hydrogen bonds (H-bond) in the bound and unbound states of the interacting subunits. Upon subunit complexation, if a H-bond between an interface water and a protein polar group is retained, we assign it as WP site; if it is lost, we assign it as WD site and if a new H-bond is created, we assign it as WH site. We find that the density of WD sites is highest followed by WH and WP sites except in antigen and (or) antibody complexes, where the density of WH sites is highest followed by WD and WP sites...
March 16, 2018: Journal of Biomolecular Structure & Dynamics
Rafael Leite Rubim, Margarida Abrantes Barros, Thomas Missègue, Kévin Bougis, Laurence Navailles, Frédéric Nallet
Since the discovery of graphene oxide (GO), the most accessible of the precursors of graphene, this material has been widely studied for applications in science and technology. In this work, we describe a procedure to obtain GO dispersions in water at high concentrations, these highly dehydrated dispersions being in addition fully redispersible by dilution. With the availability of such concentrated samples, it was possible to investigate the structure of hydrated GO sheets in a previously unexplored range of concentrations, and to evidence a structural phase transition...
March 15, 2018: European Physical Journal. E, Soft Matter
Filippo Giacomo Carrozzo, Maria Cristina De Sanctis, Andrea Raponi, Eleonora Ammannito, Julie Castillo-Rogez, Bethany L Ehlmann, Simone Marchi, Nathaniel Stein, Mauro Ciarniello, Federico Tosi, Fabrizio Capaccioni, Maria Teresa Capria, Sergio Fonte, Michelangelo Formisano, Alessandro Frigeri, Marco Giardino, Andrea Longobardo, Gianfranco Magni, Ernesto Palomba, Francesca Zambon, Carol A Raymond, Christopher T Russell
Different carbonates have been detected on Ceres, and their abundance and spatial distribution have been mapped using a visible and infrared mapping spectrometer (VIR), the Dawn imaging spectrometer. Carbonates are abundant and ubiquitous across the surface, but variations in the strength and position of infrared spectral absorptions indicate variations in the composition and amount of these minerals. Mg-Ca carbonates are detected all over the surface, but localized areas show Na carbonates, such as natrite (Na2 CO3 ) and hydrated Na carbonates (for example, Na2 CO3 ·H2 O)...
March 2018: Science Advances
Xiaobing Wang, Jin Geng, Hong Zhu, Changying Xing
Many studies have evaluated the renoprotective effect of nicorandil in patients undergoing percutaneous coronary intervention (PCI), but the results are inconsistent. We therefore conducted this meta-analysis to evaluate the protective effect of nicorandil against contrast-induced nephropathy (CIN). We searched PubMed, Embase, the Cochrane Library, Web of Science, and clinical trials database. Studies compared the nicorandil (plus hydration) with hydration alone in patients receiving PCI were eligible. The primary outcome was the incidence of CIN...
February 20, 2018: Oncotarget
Helena S Gouveia, Sílvia O Lopes, Ana Luísa Faria
Tumour lysis syndrome (TLS) is a rare oncological emergency in solid tumours. Because it is associated with bad short-term prognosis, early recognition and treatment are mandatory. This case refers to a middle-aged woman who presented with stage IV colon cancer, with massive hepatic involvement. After three cycles of first-line FOLFOX (folinic acid, 5-fluorouracil and oxaliplatin), she developed acute kidney injury and hyperkalaemia that did not respond to standard measures. High suspicion of TLS prompted further corroborating investigations and early intensive care unit admission...
March 15, 2018: BMJ Case Reports
Felista L Tansi, Ronny Rüger, Ansgar M Kollmeier, Markus Rabenhold, Frank Steiniger, Roland E Kontermann, Ulf K Teichgraeber, Alfred Fahr, Ingrid Hilger
BACKGROUND: Endoglin (CD105) is overexpressed on tumor cells and tumor vasculatures, making it a potential target for diagnostic imaging and therapy of different neoplasms. Therefore, studies on nanocarrier systems designed for endoglin-directed diagnostic and drug delivery purposes would expose the feasibility of targeting endoglin with therapeutics. METHODS: Liposomes carrying high concentrations of a near-infrared fluorescent dye in the aqueous interior were prepared by the lipid film hydration and extrusion procedure, then conjugated to single chain antibody fragments either selective for murine endoglin (termed mEnd-IL) or directed towards human endoglin (termed hEnd-IL)...
March 12, 2018: Biochimica et Biophysica Acta
Pushp Bajaj, Xiao-Gang Wang, Tucker Carrington, Francesco Paesani
Full-dimensional vibrational spectra are calculated for both X- (H2 O) and X- (D2 O) dimers (X = F, Cl, Br, I) at the quantum-mechanical level. The calculations are carried out on two sets of recently developed potential energy functions (PEFs), namely, Thole-type model energy (TTM-nrg) and many-body energy (MB-nrg), using the symmetry-adapted Lanczos algorithm with a product basis set including all six vibrational coordinates. Although both TTM-nrg and MB-nrg PEFs are derived from coupled-cluster single double triple-F12 data obtained in the complete basis set limit, they differ in how many-body effects are represented at short range...
March 14, 2018: Journal of Chemical Physics
Christian J Burnham, Zdenek Futera, Niall J English
The force-matching method has been applied to parameterise an empirical potential model for water-water and water-hydrogen intermolecular interactions for use in clathrate-hydrate simulations containing hydrogen guest molecules. The underlying reference simulations constituted ab initio molecular dynamics (AIMD) of clathrate hydrates with various occupations of hydrogen-molecule guests. It is shown that the resultant model is able to reproduce AIMD-derived free-energy curves for the movement of a tagged hydrogen molecule between the water cages that make up the clathrate, thus giving us confidence in the model...
March 14, 2018: Journal of Chemical Physics
Pouyan Ebrahimi, Javier Vilcáez
This research aimed to elucidate the effect of brine salinity and guar gum on the sorption and transport of Ba in dolomite rocks collected from the Arbuckle formation in Oklahoma, USA. Guar gum represents the most important organic additive used in viscosified fracturing fluids, and Ba constitutes the most common and abundant heavy metal found in unconventional oil and gas (UOG) wastewater. Batch experiments conducted using powdered dolomite rocks (500-600 μm particle size) revealed that at brine salinities of UOG wastewater, chloro-complexation reactions between Ba and Cl ions and pH changes that results from dolomite dissolution are the controlling factors of Ba sorption on dolomite...
March 12, 2018: Journal of Environmental Management
Samiul M Ansari, David S Palmer
Recently, Güssregen et al. used solute-solvent distribution functions calculated by the 3D Reference Interaction Site Model (3DRISM) in a 3D-QSAR approach to model activity data for a set of serine protease inhibitors; this approach was referred to as Comparative Analysis of 3D RISM MAps (CARMa). [J. Chem. Inf. MODEL: , 2017, 57, 1652-1666] Here we extend this idea by introducing probe atoms into the 3DRISM solvent model in order to directly capture other molecular interactions in addition to those related to hydration/dehydration...
March 15, 2018: Journal of Chemical Information and Modeling
Sreetama Pal, Nirnay Samanta, Debasish Das Mahanta, Rajib Kumar Mitra, Amitabha Chattopadhyay
Biological membranes are highly organized supramolecular assemblies of lipids and proteins. The membrane interface separates the outer (bulk) aqueous phase from the hydrophobic membrane interior. In this work, we have explored the microstructure and collective dynamics of the membrane interfacial hydration shell in zwitterionic and negatively charged phospholipid membrane bilayers using terahertz time-domain spectroscopy. We show here that the relaxation time constants of water hydrogen bond network exhibit a unique "rise and dip" pattern with increasing lipid concentration...
March 15, 2018: Journal of Physical Chemistry. B
Colin K Egan, Francesco Paesani
The importance of many-body effects in the hydration of the hydroxide ion (OH- is investigated through a systematic analysis of the many-body expansion of the inter- action energy carried out at the CCSD(T) level of theory, extrapolated to the complete basis set limit, for the low-lying isomers of OH- (H2 O)n clusters, with n = 1 - 5. This is ac- complished by partitioning individual fragments extracted from the whole clusters into "groups" that are classified by both the number of OH- and H2 O molecules and the hydrogen bonding connectivity within each fragment...
March 15, 2018: Journal of Chemical Theory and Computation
Dongshuai Hou, Tiejun Yang, Jinhui Tang, Shaochun Li
Graphene oxide (GO) reinforced cement nanocomposites open up a new path for sustainable concrete design. In this paper, reactive force-field molecular dynamics was utilized to investigate the structure, reactivity and interfacial bonding of calcium silicate hydrate (C-S-H)/GO nanocomposite functionalized by hydroxyl (C-OH), epoxy (C-O-C), carboxyl (COOH) and sulfonic (SO3 H) groups with a coverage of 10%. The silicate chains in the hydrophilic C-S-H substrate provided numerous non-bridging oxygen sites and counter ions (Ca ions) with high reactivity, which allowed interlayer water molecules to dissociate into Si-OH and Ca-OH...
March 15, 2018: Physical Chemistry Chemical Physics: PCCP
Sergej Friesen, Sebastian Krickl, Magdalena Luger, Andreas Nazet, Glenn Hefter, Richard Buchner
Aqueous solutions of five lanthanide salts: LaCl3 , La(NO3 )3 , La2 (SO4 )3 , Eu(NO3 )3 and Eu2 (SO4 )3 have been studied at 25 °C by dielectric relaxation spectroscopy over the frequency range 0.05 ≤ ν/GHz ≤ 89. Detailed analysis of the solvent-related modes located at higher frequencies showed that both La3+ and Eu3+ are strongly hydrated, even including partial formation of a third hydration shell similar to that of Al3+ (aq). Up to two solute-related modes could be detected at lower frequencies, due to the formation of various types of 1 : 1 ion pairs (IPs)...
March 15, 2018: Physical Chemistry Chemical Physics: PCCP
Daniel T Allen, Nikou Damestani, Yussif Saaka, M Jayne Lawrence, Christian D Lorenz
A series of atomistic molecular dynamics simulations were performed for investigating the interactions between three different testosterone-based compounds (testosterone (T), testosterone propionate (TP) and testosterone enanthate (TE)) and sodium dodecyl sulphate (SDS) and ammonium dodecyl sulphate (ADS) monolayers, which vary only in the sodium or ammonium counterions used to neutralise the sulphate headgroup. These simulations were used to investigate how the structural and interfacial properties of the monolayer were affected by changing the number of drug molecules present per monolayer, and the chemical nature of the surfactant counterions and the testosterone-based compounds...
March 15, 2018: Physical Chemistry Chemical Physics: PCCP
Megan Sjodt, Ramsay Macdonald, Joanna D Marshall, Joseph Clayton, John S Olson, Martin L Phillips, David A Gell, Jeff Wereszczynski, Robert T Clubb
Staphylococcus aureus is a leading cause of life-threatening infections in the United States. It actively acquires the essential nutrient iron from human hemoglobin (Hb) using the iron-regulated surface-determinant (Isd) system. This process is initiated when the closely related bacterial IsdB and IsdH receptors bind to Hb and extract its hemin through a conserved tri-domain unit that contains two NEAr iron Transporter (NEAT) domains that are connected by a helical linker domain. Previously, we demonstrated that the tri-domain unit within IsdH (IsdHN2N3 ) triggers hemin release by distorting Hb's F-helix...
March 14, 2018: Journal of Biological Chemistry
Wataru Sato, Takeshi Uchida, Tomohide Saio, Koichiro Ishimori
Cytochrome c (Cyt c) was rapidly oxidized by molecular oxygen in the presence, but not absence of PEG. The redox potential of heme c was determined by the potentiometric titration to be +236 ± 3 mV in the absence of PEG, which was negatively shifted to +200 ± 4 mV in the presence of PEG. The underlying the rapid oxidation was explored by examining the structural changes in Cyt c in the presence of PEG using UV-visible absorption, circular dichroism, resonance Raman, and fluorescence spectroscopies...
March 11, 2018: Biochimica et Biophysica Acta
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