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https://www.readbyqxmd.com/read/28547816/three-component-aminoalkylations-yielding-dihydronaphthoxazine-based-sirtuin-inhibitors-scaffold-modification-and-exploration-of-space-for-polar-side-chains
#1
Steffen Vojacek, Katja Beese, Zayan Alhalabi, Sören Swyter, Anja Bodtke, Carola Schulzke, Manfred Jung, Wolfgang Sippl, Andreas Link
Nonpolar derivatives of heterocyclic aromatic screening hits like the non-selective sirtuin inhibitor splitomicin tend to be poorly soluble in biological fluids. Unlike sp(3) -rich natural products, flat aromatic compounds are prone to stacking and often difficult to optimize into leads with activity in cellular systems. The aim of this work was to identify anchor points for the introduction of sp(3) -rich fragments with polar functional groups into the newly discovered active (IC50  = 5 μM) but nonpolar scaffold 1,2-dihydro-3H-naphth[1,2-e][1,3]oxazine-3-thione by a molecular modeling approach...
May 26, 2017: Archiv der Pharmazie
https://www.readbyqxmd.com/read/28535342/diffusion-under-confinement-hydrodynamic-finite-size-effects-in-simulation
#2
Pauline Simonnin, Benoit Noetinger, Carlos Nieto Draghi, Virginie Marry, Benjamin Rotenberg
We investigate finite-size effects on diffusion in confined fluids using molecular dynamics simulations and hydrodynamic calculations. Specifically, we consider a Lennard-Jones fluid in slit pores without slip at the interface and show that the use of periodic boundary conditions in the directions along the surfaces results in dramatic finite-size effects, in addition to that of the physically relevant confining length. As in the simulation of bulk fluids, these effects arise from spurious hydrodynamic interactions between periodic images and from the constraint of total momentum conservation...
May 23, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28515659/the-flow-separation-delay-in-the-boundary-layer-by-induced-vortices
#3
Ishtiaq A Chaudhry, Tipu Sultan, Farrukh A Siddiqui, M Farhan, M Asim
ABSTRACT: A series of experiments involving the particle image velocimetry technique are carried out to analyse the quantitative effectiveness of the synthesized vortical structures towards actual flow separation control. The streamwise vortices are synthesized from the synthetic jet actuator and introduced into the attached and separating boundary layer developed on the flat plate surface. Two types of actuators with different geometrical set-ups are used to analyse the evolution of vortical structures in the near wall region and their impact towards achieving separation delay in the boundary layer...
2017: Journal of Visualization
https://www.readbyqxmd.com/read/28512008/3d-printing-and-modelling-of-customized-implants-and-surgical-guides-for-non-human-primates
#4
Xing Chen, Jessy K Possel, Catherine Wacongne, Anne F van Ham, P Christiaan Klink, Pieter R Roelfsema
BACKGROUND: Primate neurobiologists use chronically implanted devices such as pedestals for head stabilization and chambers to gain access to the brain and study its activity. Such implants are skull-mounted, and made from a hard, durable material, such as titanium. NEW METHOD: Here we present a low-cost method of creating customized 3D-printed cranial implants that are tailored to the anatomy of individual animals. We performed pre-surgical computed tomography (CT) and magnetic resonance (MR) scans to generate three-dimensional (3D) models of the skull and brain...
May 13, 2017: Journal of Neuroscience Methods
https://www.readbyqxmd.com/read/28499053/a-modified-perfluoro-n-octane-assisted-autologous-internal-limiting-membrane-transplant-for-failed-macular-hole-reintervention-a-case-series
#5
Sengul Ozdek, Prabu Baskaran, Levent Karabas, Pedro Pereira Neves
The authors describe a modified perfluoro-n-octane (PFO)-assisted autologous internal limiting membrane (ILM) transplantation technique for macular hole (MH) reintervention and present results from a series of 11 patients. The authors harvested a free ILM flap and transplanted it into the MH under a PFO bubble. The time at which PFO is injected, the extent of coverage of PFO, and the sequence of fluid-air exchange (FAE) are crucial to overcome previously described technical difficulties of relieving the flap from forceps, stabilizing the flap into the MH, and prevention of flap dislodgement during FAE...
May 1, 2017: Ophthalmic Surgery, Lasers & Imaging Retina
https://www.readbyqxmd.com/read/28475345/mechanical-properties-of-membranes-composed-of-gel-phase-or-fluid-phase-phospholipids-probed-on-liposomes-by-atomic-force-spectroscopy
#6
Oumaima Et-Thakafy, Nicolas Delorme, Cedric Gaillard, Cristelle Mériadec, Franck Artzner, Christelle Lopez, Fanny Guyomarc'h
In many liposome applications, the nanomechanical properties of the membrane envelope are essential to ensure e.g. physical stability, protection or penetration into tissues. Of all factors, the lipid composition and its phase behavior are susceptible to tune the mechanical properties of membranes. To investigate this, small unilamellar vesicles (SUV; diameter <200 nm), referred to as liposomes, were produced using either the unsaturated 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) or the saturated 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) in aqueous buffer at pH 6...
May 5, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28464654/viscous-effects-on-the-attenuation-of-a-plane-wave-by-an-acoustic-lining-in-shear-flow
#7
Doran Khamis, Edward James Brambley
The attenuation of a plane acoustic wave incident on a flat impedance surface in a sheared and viscous fluid is investigated numerically and asymptotically. Predictions of various boundary models of impedance surfaces in shear flow are tested by comparing their predicted reflection coefficient. It is found that viscosity has a significant effect, reducing the reflection of upstream propagating sound while increasing the reflection of cross-stream propagating sound. The classical Ingard-Myers boundary condition is shown to incorrectly predict the damping rate of sound in many cases, and in some cases viscous effects are shown to be comparable to shear effects...
April 2017: Journal of the Acoustical Society of America
https://www.readbyqxmd.com/read/28434658/feasibility-of-ultrasound-based-computational-fluid-dynamics-as-a-mitral-valve-regurgitation-quantification-technique-comparison-with-2-d-and-3-d-proximal-isovelocity-surface-area-based-methods
#8
Muhammad Jamil, Omar Ahmad, Kian Keong Poh, Choon Hwai Yap
Current Doppler echocardiography quantification of mitral regurgitation (MR) severity has shortcomings. Proximal isovelocity surface area (PISA)-based methods, for example, are unable to account for the fact that ultrasound Doppler can measure only one velocity component: toward or away from the transducer. In the present study, we used ultrasound-based computational fluid dynamics (Ub-CFD) to quantify mitral regurgitation and study its advantages and disadvantages compared with 2-D and 3-D PISA methods. For Ub-CFD, patient-specific mitral valve geometry and velocity data were obtained from clinical ultrasound followed by 3-D CFD simulations at an assumed flow rate...
April 20, 2017: Ultrasound in Medicine & Biology
https://www.readbyqxmd.com/read/28415178/capillary-and-geometrically-driven-fingering-instability-in-nonflat-hele-shaw-cells
#9
Rodolfo Brandão, José A Miranda
The usual viscous fingering instability arises when a fluid displaces another of higher viscosity in a flat Hele-Shaw cell, under sufficiently large capillary number conditions. In this traditional framing, the reverse flow case (more viscous fluid displacing a less viscous one) and the viscosity-matched situation (fluids of equal viscosities) are stable. We revisit this classical fluid dynamic problem, now considering flow in a nonflat Hele-Shaw cell. For a specific nonflat environment, we show that both the reverse and the viscosity-matched flows can become unstable, even at low capillary number...
March 2017: Physical Review. E
https://www.readbyqxmd.com/read/28411214/achiral-symmetry-breaking-and-positive-gaussian-modulus-lead-to-scalloped-colloidal-membranes
#10
Thomas Gibaud, C Nadir Kaplan, Prerna Sharma, Mark J Zakhary, Andrew Ward, Rudolf Oldenbourg, Robert B Meyer, Randall D Kamien, Thomas R Powers, Zvonimir Dogic
In the presence of a nonadsorbing polymer, monodisperse rod-like particles assemble into colloidal membranes, which are one-rod-length-thick liquid-like monolayers of aligned rods. Unlike 3D edgeless bilayer vesicles, colloidal monolayer membranes form open structures with an exposed edge, thus presenting an opportunity to study elasticity of fluid sheets. Membranes assembled from single-component chiral rods form flat disks with uniform edge twist. In comparison, membranes composed of a mixture of rods with opposite chiralities can have the edge twist of either handedness...
April 25, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28390354/brownian-motion-as-a-new-probe-of-wettability
#11
Jianyong Mo, Akarsh Simha, Mark G Raizen
Understanding wettability is crucial for optimizing oil recovery, semiconductor manufacturing, pharmaceutical industry, and electrowetting. In this letter, we study the effects of wettability on Brownian motion. We consider the cases of a sphere in an unbounded fluid medium, as well as a sphere placed in the vicinity of a plane wall. For the first case, we show the effects of wettability on the statistical properties of the particles' motion, such as velocity autocorrelation, velocity, and thermal force power spectra over a large range of time scales...
April 7, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28372382/forced-oscillations-dynamic-tribometer-with-real-time-insights-of-lubricated-interfaces
#12
M Yahiaoui, E Rigaud, D Mazuyer, J Cayer-Barrioz
This paper presents an innovative forced oscillations dynamic tribometer, the CHRONOS tribometer, with a lubricated ball-on-flat contact configuration fitted out with an in situ optical visualization system and a triggered high-speed camera. The CHRONOS tribometer generates controlled oscillating kinematics by means of a shaker with a range of strokes from 5 μm to 2.5 mm and an oscillation frequency which can be adjusted from 5 Hz to 250 Hz. Displacement and velocity are measured using a vibrometer. The ball-on-flat mean contact pressure is set between 200 MPa and 600 MPa...
March 2017: Review of Scientific Instruments
https://www.readbyqxmd.com/read/28365648/passive-leg-raising-and-prediction-of-fluid-responsiveness-systematic-review
#13
Joya D Pickett, Elizabeth Bridges, Patricia A Kritek, JoAnne D Whitney
Fluid boluses are often administered with the aim of improving tissue hypoperfusion in shock. However, only approximately 50% of patients respond to fluid administration with a clinically significant increase in stroke volume. Fluid overload can exacerbate pulmonary edema, precipitate respiratory failure, and prolong mechanical ventilation. Therefore, it is important to predict which hemodynamically unstable patients will increase their stroke volume in response to fluid administration, thereby avoiding deleterious effects...
April 2017: Critical Care Nurse
https://www.readbyqxmd.com/read/28328234/quantification-of-basal-insulin-peglispro-and-human-insulin-in-adipose-tissue-interstitial-fluid-by-open-flow-microperfusion
#14
Katrin Tiffner, Beate Boulgaropoulos, Christian Höfferer, Thomas Birngruber, Niels Porksen, Helle Linnebjerg, Parag Garhyan, Eric Chen Quin Lam, Mary Pat Knadler, Thomas R Pieber, Frank Sinner
BACKGROUND: Restoration of the physiologic hepatic-to-peripheral insulin gradient may be achieved by either portal vein administration or altering insulin structure to increase hepatic specificity or restrict peripheral access. Basal insulin peglispro (BIL) is a novel, PEGylated basal insulin with a flat pharmacokinetic and glucodynamic profile and altered hepatic-to-peripheral action gradient. We hypothesized reduced BIL exposure in peripheral tissues explains the latter, and in this study assessed the adipose tissue interstitial fluid (ISF) concentrations of BIL compared with human insulin (HI)...
May 2017: Diabetes Technology & Therapeutics
https://www.readbyqxmd.com/read/28297978/phase-behavior-of-charged-colloids-at-a-fluid-interface
#15
Colm P Kelleher, Rodrigo E Guerra, Andrew D Hollingsworth, Paul M Chaikin
We study the phase behavior of a system of charged colloidal particles that are electrostatically bound to an almost flat interface between two fluids. We show that, despite the fact that our experimental system consists of only 10^{3}-10^{4} particles, the phase behavior is consistent with the theory of melting due to Kosterlitz, Thouless, Halperin, Nelson, and Young. Using spatial and temporal correlations of the bond-orientational order parameter, we classify our samples into solid, isotropic fluid, and hexatic phases...
February 2017: Physical Review. E
https://www.readbyqxmd.com/read/28297838/inelastic-non-newtonian-flow-over-heterogeneously-slippery-surfaces
#16
A Sander Haase, Jeffery A Wood, Lisette M J Sprakel, Rob G H Lammertink
In this study, we investigated inelastic non-Newtonian fluid flow over heterogeneously slippery surfaces. First, we simulated the flow of aqueous xanthan gum solutions over a bubble mattress, which is a superhydrophobic surface consisting of transversely positioned no-slip walls and no-shear gas bubbles. The results reveal that for shear-thinning fluids wall slip can be increased significantly, provided that the system is operated in the shear-thinning regime. For a 0.2 wt% xanthan gum solution with a power-law index of n=0...
February 2017: Physical Review. E
https://www.readbyqxmd.com/read/28291321/nanoengineered-superhydrophobic-surfaces-of-aluminum-with-extremely-low-bacterial-adhesivity
#17
Ferdi Hizal, Natthakan Rungraeng, Junghoon Lee, Soojin Jun, Henk J Busscher, Henny C van der Mei, Chang-Hwan Choi
Bacterial adhesion and biofilm formation on surfaces are troublesome in many industrial processes. Here, nanoporous and nanopillared aluminum surfaces were engineered by anodizing and postetching processes and made hydrophilic (using the inherent oxide layer) or hydrophobic (applying a Teflon coating) with the aim of discouraging bacterial adhesion. Adhesion of Staphylococcus aureus ATCC 12600 (Gram-positive, spherically shaped) and Escherichia coli K-12 (Gram-negative, rod-shaped) was evaluated to the nanoengineered surfaces under both static and flow conditions (fluid shear rate of 37 s(-1))...
March 27, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28275605/unrelenting-ocular-pain-as-a-masquerading-symptom-of-occult-choroidal-metastasis
#18
Jordan D Deaner, Renelle Pointdujour-Lim, Emil Anthony T Say, Carol L Shields
PURPOSE: To report a case of chronic eye pain as a presenting feature of choroidal metastasis from lung cancer. METHODS: We report the case of a 58-year-old Caucasian woman with stage IV lung adenocarcinoma presenting with an 8-month history of left eye pain and blurred vision. RESULTS: The patient had previously consulted 14 ophthalmologists with varying diagnoses including posterior scleritis and trigeminal neuralgia. Visual acuity at presentation was 20/20 in the right eye and 20/80 in the left eye...
January 2017: Ocular Oncology and Pathology
https://www.readbyqxmd.com/read/28267999/extension-of-golay-s-plate-height-equation-from-laminar-to-turbulent-flow-i-theory
#19
Fabrice Gritti
The reduced plate height (RPH) equation of Golay derived in 1958 for open tubular columns (OTC) is extended from laminar to turbulent-like flow. The mass balance equation is solved under near-equilibrium conditions in the mobile phase for changing shapes of the velocity profile across the OTC diameter. The final expression of the general RPH equation is: [Formula: see text] where ν is the reduced linear velocity, k is the retention factor, Dm is the bulk diffusion coefficient in the mobile phase, Da¯ is the average axial dispersion coefficient, Dr¯ is the average radial dispersion coefficient, Ds is the diffusion coefficient of the analyte in the stationary film of thickness df, D is the OTC inner diameter, and n≥2 is a positive number controlling the shape of the flow profile (polynomial of degree n)...
April 7, 2017: Journal of Chromatography. A
https://www.readbyqxmd.com/read/28228029/predicting-low-temperature-free-energy-landscapes-with-flat-histogram-monte-carlo-methods
#20
Nathan A Mahynski, Marco A Blanco, Jeffrey R Errington, Vincent K Shen
We present a method for predicting the free energy landscape of fluids at low temperatures from flat-histogram grand canonical Monte Carlo simulations performed at higher ones. We illustrate our approach for both pure and multicomponent systems using two different sampling methods as a demonstration. This allows us to predict the thermodynamic behavior of systems which undergo both first order and continuous phase transitions upon cooling using simulations performed only at higher temperatures. After surveying a variety of different systems, we identify a range of temperature differences over which the extrapolation of high temperature simulations tends to quantitatively predict the thermodynamic properties of fluids at lower ones...
February 21, 2017: Journal of Chemical Physics
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