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https://www.readbyqxmd.com/read/28441739/the-use-of-immus-in-a-water-environment-instrument-validation-and-application-of-3d-multi-body-kinematic-analysis-in-medicine-and-sport
#1
Anna Lisa Mangia, Matteo Cortesi, Silvia Fantozzi, Andrea Giovanardi, Davide Borra, Giorgio Gatta
The aims of the present study were the instrumental validation of inertial-magnetic measurements units (IMMUs) in water, and the description of their use in clinical and sports aquatic applications applying customized 3D multi-body models. Firstly, several tests were performed to map the magnetic field in the swimming pool and to identify the best volume for experimental test acquisition with a mean dynamic orientation error lower than 5°. Successively, the gait and the swimming analyses were explored in terms of spatiotemporal and joint kinematics variables...
April 22, 2017: Sensors
https://www.readbyqxmd.com/read/28441541/molecular-interaction-of-2-4-diacetylphloroglucinol-dapg-with-human-serum-albumin-hsa-the-spectroscopic-calorimetric-and-computational-investigation
#2
Pragna Lakshmi T, Moumita Mondal, Krishna Ramadas, Sakthivel Natarajan
Drug molecule interaction with human serum albumin (HSA) affects the distribution and elimination of the drug. The compound, 2,4-diacetylphloroglucinol (DAPG) has been known for its antimicrobial, antiviral, antihelminthic and anticancer properties. However, its interaction with HSA is not yet reported. In this study, the interaction between HSA and DAPG was investigated through steady-state fluorescence, time-resolved fluorescence (TRF), circular dichroism (CD), Fourier transform infrared (FT-IR) spectroscopy, isothermal titration calorimetry (ITC), molecular docking and molecular dynamics simulation (MDS)...
April 18, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28441484/fully-quantum-description-of-the-zundel-ion-combining-variational-quantum-monte-carlo-with-path-integral-langevin-dynamics
#3
Félix Mouhat, Sandro Sorella, Rodolphe Vuilleumier, Antonino Marco Saitta, Michele Casula
We introduce a novel approach for a fully quantum description of coupled electron-ion systems from first principles. It combines the variational quantum Monte Carlo solution of the electronic part with the path integral formalism for the quantum nuclear dynamics. On the one hand, the path integral molecular dynamics includes nuclear quantum effects by adding a set of fictitious classical particles (beads) aimed at reproducing nuclear quantum fluctuations via a harmonic kinetic term. On the other hand, variational quantum Monte Carlo can provide Born-Oppenheimer potential energy surfaces with a precision comparable to the most advanced post Hartree-Fock approaches, and with a favorable scaling with the system size...
April 25, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28441330/real-time-telemetry-system-for-monitoring-motion-of-ships-based-on-inertial-sensors
#4
José M Núñez, Marta G Araújo, I García-Tuñón
A telemetry system for real-time monitoring of the motions, position, speed and course of a ship at sea is presented in this work. The system, conceived as a subsystem of a radar cross-section measurement unit, could also be used in other applications as ships dynamics characterization, on-board cranes, antenna stabilizers, etc. This system was designed to be stand-alone, reliable, easy to deploy, low-cost and free of requirements related to stabilization procedures. In order to achieve such a unique combination of functionalities, we have developed a telemetry system based on redundant inertial and magnetic sensors and GPS (Global Positioning System) measurements...
April 25, 2017: Sensors
https://www.readbyqxmd.com/read/28441017/equilibration-of-micelle-polyelectrolyte-complexes-mechanistic-differences-between-static-and-annealed-charge-distributions
#5
Jennifer E Laaser, Michael McGovern, Yaming Jiang, Elise Lohmann, Theresa M Reineke, David C Morse, Kevin D Dorfman, Timothy P Lodge
The role of charge density and charge annealing in polyelectrolyte complexation was investigated through systematic comparison of two micelle-polyelectrolyte systems. First, poly(dimethylaminoethyl methacrylate)-block-poly(styrene) (PDMAEMA-b-PS) micelles were complexed with poly(styrenesulfonate) (PSS) at pH values above and below the pKa of PDMAEMA to investigate the role of charge annealing in the complexation process. Second, complexes of poly(DMAEMA-stat-oligo(ethylene glycol) methyl ether methacrylate)-block-poly(styrene) (P(DMAEMA-stat-OEGMA)-b-PS) micelles with the same PSS at low pH were used to investigate how the complexation process differs when the charged sites are in fixed positions along the polymer chains...
April 25, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28440948/novel-reduction-sensitive-micellar-nanoparticles-assembled-from-rituximab-doxorubicin-conjugates-as-smart-and-intuitive-drug-delivery-systems-for-the-treatment-of-non-hodgkin-s-lymphoma
#6
Huabin Yin, Tong Meng, Ling Shu, Min Mao, Lei Zhou, Haiyan Chen, Dianwen Song
In this study, a novel reduction-sensitive drug delivery system, the Rituximab-Doxorubicin (RTX-DOX) micellar nanoparticle (RDMN), was specially designed for targeted delivery and release of DOX in Non-Hodgkin's Lymphoma (NHL) cells. The RDMN was fabricated by self-assembling of amphiphilic RTX-DOX conjugates (RDCs), which were synthesized by conjugating the hydrophilic Fab fragments of RTX (an anti-CD20 monoclonal antibody) and hydrophobic DOXs by a reduction-responsive linker, 3-(2-Pyridyldithio) propionyl hydrazide (PDPH)...
April 25, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28440838/detection-and-sizing-of-nanoparticles-and-dna-on-pdms-nanofluidic-chips-based-on-differential-resistive-pulse-sensing
#7
Ran Peng, Dongqing Li
The RPS (Resistive Pulse Sensing) technique is a popular tool for the label-free detection of particles. This paper describes a simple, cost-effective PDMS nanofluidic chip for the detection and characterization of nanoparticles based on the differential RPS technique with high resolution and sensitivity. The chip is composed of two layers of PDMS slabs. Microchannel systems fabricated by the photolithography method on the top layer are used for sample loading and differential signal acquisition, and a straight nanochannel on the bottom layer fabricated by an unconventional approach bridging the gap between the microchannels works as an RPS sensing gate...
April 25, 2017: Nanoscale
https://www.readbyqxmd.com/read/28440827/molecular-dynamics-investigations-of-membrane-bound-cyp2c19-polymorphisms-reveal-distinct-mechanisms-for-peripheral-variants-by-long-range-effects-on-the-enzymatic-activity
#8
Ying-Lu Cui, Rong-Ling Wu
Increasing sophistication in methods used to account for human polymorphisms in susceptibility to drug metabolism has been one of the success stories in the prevention of adverse drug reactions. Genetic polymorphisms in drug-metabolizing enzymes can affect enzyme activity and cause differences in treatment response or drug toxicity. CYP2C19 is one of the most highly polymorphic CYP enzymes and acts on 10-15% of drugs in current clinical use. Despite the number of experimental analyses carried out for this system, the detailed structural basis for altered catalytic properties of polymorphic CYP2C19 variants remains unexplained at the atomic level...
April 25, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28440644/direct-observation-of-the-ultrafast-evolution-of-open-shell-biradical-in-photochromic-radical-dimer
#9
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/28440557/implementation-of-probabilistic-algorithms-by-multi-chromophoric-molecular-networks-with-application-to-multiple-travelling-pathways
#10
Barbara Fresch, Francoise Remacle, Raphael D Levine
The implementation of probabilistic algorithms by deterministic hardware is demanding and requires hundreds of instructions to generate pseudo-random sequence of numbers. On the contrary, the dynamics at the molecular scale is physically governed by probabilistic laws because of the stochastic nature of thermally activated and quantum processes. By simulating the exciton transfer dynamics in a multi chromophoric system we demonstrate the implementation of a random walk that samples the possible pathways of a traveler through a network and can be probed by time resolved fluorescence spectroscopy...
April 25, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28440392/suppressive-role-of-diallyl-trisul%C3%AF-de-in-the-activated-platelet-mediated-hematogenous-metastasis-of-mda-mb-231-human-breast-cancer-cells
#11
Yuping Liu, Yang Zhao, Yingyu Wang, Pingting Zhu, Zhonghong Wei, Siliang Wang, Li Tao, Zhaoguo Liu, Hongyan Wu, Xiaobo Sheng, Yin Lu
Accumulating evidence has indicated that garlic consumption may reduce the risk of developing several types of cancer, and extensive studies have revealed the effects of its bioactive component, diallyl trisulfide (DATS), on the proliferation and apoptosis of tumor cells. The present study was undertaken to examine whether DATS affects hematogenous metastasis. In view of the dynamic crosstalk interplayed by tumor cells and platelets in hematogenous metastasis, we attempted to demonstrate the role of DATS in the metastatic behavior of MDA-MB-231 human breast cancer cells, which were co-incubated with activated platelets...
April 19, 2017: International Journal of Molecular Medicine
https://www.readbyqxmd.com/read/28440378/dynamics-of-a-multicomponent-vesicle-in-shear-flow
#12
Kai Liu, Gary R Marple, Jun Allard, Shuwang Li, Shravan Veerapaneni, John Lowengrub
We study the fully nonlinear, nonlocal dynamics of two-dimensional multicomponent vesicles in a shear flow with matched viscosity of the inner and outer fluids. Using a nonstiff, pseudo-spectral boundary integral method, we investigate dynamical patterns induced by inhomogeneous bending for a two phase system. Numerical results reveal that there exist novel phase-treading and tumbling mechanisms that cannot be observed for a homogeneous vesicle. In particular, unlike the well-known steady tank-treading dynamics characterized by a fixed inclination angle, here the phase-treading mechanism leads to unsteady periodic dynamics with an oscillatory inclination angle...
April 25, 2017: Soft Matter
https://www.readbyqxmd.com/read/28440374/electrotunable-lubricity-with-ionic-liquids-the-influence-of-nanoscale-roughness
#13
Alessio David, Oscar Y Fajardo, Alexei A Kornyshev, Michael Urbakh, Fernando Bresme
The properties of ionic liquids can be modified by applying an external electrostatic potential, providing a route to control their performance in nanolubrication applications. Most computational studies to date have focused on the investigation of smooth surfaces. Real surfaces are generally inhomogeneous and feature roughness of different length scales. We report here a study of the possible effects that surface roughness may have on electrotunable lubricity with ionic liquids, performed here by means of non-equilibrium molecular dynamics simulations...
April 25, 2017: Faraday Discussions
https://www.readbyqxmd.com/read/28440077/molecular-dynamics-simulations-of-the-standard-leonardite-humic-acid-microscopic-analysis-of-the-structure-and-dynamics
#14
Drazen Petrov, Daniel Tunega, Martin H Gerzabek, Chris Oostenbrink
Humic substances (HS) are abundant in the environment and play an important role in a number of biogeochemical processes including microbial activity, soil aggregation, plant growth, the retention and release of nutrients, the environmental fate of pollutants and carbon storage. They are flexible, relatively small molecules forming supramolecular structures through weak interactions. Despite the great importance of understanding their behavior at the atomic level, computational modeling, a premier high-resolution technique providing great level of detail, has been surprisingly little employed to study humic substances...
April 25, 2017: Environmental Science & Technology
https://www.readbyqxmd.com/read/28440073/antiparallel-dynamic-covalent-chemistries
#15
Bartosz Mateusz Matysiak, Piotr Nowak, Ivica Cvrtila, Charalampos Pappas, Bin Liu, David Komaromy, Sijbren Otto
The ability to design reaction networks with high, but addressable complexity is a necessary prerequisite to make advanced functional chemical systems. Dynamic combinatorial chemistry has proven to be a useful tool in achieving complexity, however with some limitations in controlling it. Herein we introduce the concept of antiparallel chemistries, in which the same functional group can be channeled into one of two reversible chemistries depending on a controllable parameter. Such systems allow both for achieving complexity, by combinatorial chemistry, and addressing it, by switching from one chemistry to another by controlling an external parameter...
April 25, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28439986/coordinated-membrane-fusion-of-proteinosomes-by-contact-induced-hydrogel-self-healing
#16
Ping Wen, Xiaoman Liu, Lei Wang, Mei Li, Yudong Huang, Xin Huang, Stephen Mann
Controlled membrane fusion of proteinosome-based protocells is achieved via a hydrogel-mediated process involving dynamic covalent binding, self-healing, and membrane reconfiguration at the contact interface. The rate of proteinosome fusion is dependent on dynamic Schiff base covalent interchange, and is accelerated in the presence of encapsulated glucose oxidase and glucose, or inhibited with cinnamyl aldehyde due to enzyme-mediated decreases in pH or competitive covalent binding, respectively. The coordinated fusion of the proteinosomes leads to the concomitant transportation and redistribution of entrapped payloads such as DNA and dextran...
April 25, 2017: Small
https://www.readbyqxmd.com/read/28439752/mathematical-modeling-of-cellular-cross-talk-between-endothelial-and-tumor-cells-highlights-counterintuitive-effects-of-vegf-targeted-therapies
#17
Harsh Jain, Trachette Jackson
Tumor growth and progression are critically dependent on the establishment of a vascular support system. This is often accomplished via the expression of pro-angiogenic growth factors, including members of the vascular endothelial growth factor (VEGF) family of ligands. VEGF ligands are overexpressed in a wide variety of solid tumors and therefore have inspired optimism that inhibition of the different axes of the VEGF pathway-alone or in combination-would represent powerful anti-angiogenic therapies for most cancer types...
April 24, 2017: Bulletin of Mathematical Biology
https://www.readbyqxmd.com/read/28439538/adaptive-foveated-single-pixel-imaging-with-dynamic-supersampling
#18
David B Phillips, Ming-Jie Sun, Jonathan M Taylor, Matthew P Edgar, Stephen M Barnett, Graham M Gibson, Miles J Padgett
In contrast to conventional multipixel cameras, single-pixel cameras capture images using a single detector that measures the correlations between the scene and a set of patterns. However, these systems typically exhibit low frame rates, because to fully sample a scene in this way requires at least the same number of correlation measurements as the number of pixels in the reconstructed image. To mitigate this, a range of compressive sensing techniques have been developed which use a priori knowledge to reconstruct images from an undersampled measurement set...
April 2017: Science Advances
https://www.readbyqxmd.com/read/28439521/dynamic-electronic-collimation-method-for-3-d-catheter-tracking-on-a-scanning-beam-digital-x-ray-system
#19
David A P Dunkerley, Jordan M Slagowski, Tobias Funk, Michael A Speidel
Scanning-beam digital x-ray (SBDX) is an inverse geometry x-ray fluoroscopy system capable of tomosynthesis-based 3-D catheter tracking. This work proposes a method of dose-reduced 3-D catheter tracking using dynamic electronic collimation (DEC) of the SBDX scanning x-ray tube. This is achieved through the selective deactivation of focal spot positions not needed for the catheter tracking task. The technique was retrospectively evaluated with SBDX detector data recorded during a phantom study. DEC imaging of a catheter tip at isocenter required 340 active focal spots per frame versus 4473 spots in full field-of-view (FOV) mode...
April 2017: Journal of Medical Imaging
https://www.readbyqxmd.com/read/28439461/quantitative-assessment-of-fibroblast-growth-factor-receptor-1-expression-in-neurons-and-glia
#20
Lisha Choubey, Jantzen C Collette, Karen Müller Smith
BACKGROUND: Fibroblast growth factors (FGFs) and their receptors (FGFRs) have numerous functions in the developing and adult central nervous system (CNS). For example, the FGFR1 receptor is important for proliferation and fate specification of radial glial cells in the cortex and hippocampus, oligodendrocyte proliferation and regeneration, midline glia morphology and soma translocation, Bergmann glia morphology, and cerebellar morphogenesis. In addition, FGFR1 signaling in astrocytes is required for postnatal maturation of interneurons expressing parvalbumin (PV)...
2017: PeerJ
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