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https://www.readbyqxmd.com/read/29352800/efficient-reactive-brownian-dynamics
#1
Aleksandar Donev, Chiao-Yu Yang, Changho Kim
We develop a Split Reactive Brownian Dynamics (SRBD) algorithm for particle simulations of reaction-diffusion systems based on the Doi or volume reactivity model, in which pairs of particles react with a specified Poisson rate if they are closer than a chosen reactive distance. In our Doi model, we ensure that the microscopic reaction rules for various association and dissociation reactions are consistent with detailed balance (time reversibility) at thermodynamic equilibrium. The SRBD algorithm uses Strang splitting in time to separate reaction and diffusion and solves both the diffusion-only and reaction-only subproblems exactly, even at high packing densities...
January 21, 2018: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29352395/association-between-crp-genetic-diversity-and-bipolar-disorder-comorbid-complications
#2
Wahid Boukouaci, José Oliveira, Bruno Etain, Meriem Bennabi, Christina Mariaselvam, Nora Hamdani, Céline Manier, Djaouida Bengoufa, Frank Bellivier, Chantal Henry, Jean-Pierre Kahn, Dominique Charron, Rajagopal Krishnamoorthy, Marion Leboyer, Ryad Tamouza
BACKGROUND: Chronic low-grade inflammation is believed to contribute, at least in a subset of patients, to the development of bipolar disorder (BD). In this context, the most investigated biological marker is the acute phase response molecule, C-reactive protein (CRP). While the genetic diversity of CRP was amply studied in various pathological settings, little is known in BD. METHODS: 568 BD patients along with 163 healthy controls (HC) were genotyped for the following single-nucleotide polymorphisms (SNPs) on the CRP gene: intron rs1417938 (+ 29) T/A, 3'-UTR rs1130864 (+ 1444) G/A, and downstream rs1205 (+ 1846) (C/T)...
January 20, 2018: International Journal of Bipolar Disorders
https://www.readbyqxmd.com/read/29350655/brass-score-a-pro-active-method-of-management-for-complex-discharge
#3
Valentina Cammilletti, Fortunata Forino, Marina Palombi, Daniele Donati, Daniela Tartaglini, Marco Di Muzio
AIMS: A highly functional continuity of patient care, which is linked to the reduction of the risk of long-term hospitalization, above all for 'at-risk' patients. Research into an objective, reliable instrument for redirecting individual results to organizational aims to extend the entire country, is a fundamental step to move from a reactive assistance approach to a pro-active one. METHODS: An observational and descriptive retrospective study was carried out July - November 2014 in two Italian state hospitals, completing the BRASS Index within 48/72 hours of admission...
January 16, 2018: Acta Bio-medica: Atenei Parmensis
https://www.readbyqxmd.com/read/29348782/adsorption-and-desulfurization-mechanism-of-thiophene-on-layered-fes-001-011-and-111-surfaces-a-dispersion-corrected-density-functional-theory-study
#4
Nelson Y Dzade, Nora H de Leeuw
Layered transition-metal chalcogenides have emerged as a fascinating new class of materials for catalysis. Here, we present periodic density functional theory (DFT) calculations of the adsorption of thiophene and the direct desulfurization reaction pathways on the (001), (011), and (111) surfaces of layered FeS. The fundamental aspects of the thiophene adsorption, including the initial adsorption geometries, adsorption energies, structural parameters, and electronic properties, are presented. From the calculated adsorption energies, we show that the flat adsorption geometries, wherein the thiophene molecule forms multiple π-bonds with the FeS surfaces, are energetically more favorable than the upright adsorption geometries, with the strength of adsorption decreasing in the order FeS(111) > FeS(011) > FeS(001)...
January 11, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/29345624/the-role-of-h-bond-in-the-high-pressure-chemistry-of-model-molecules
#5
Samuele Fanetti, Margherita Citroni, Kamil Dziubek, Marcelo Medre Nobrega, Roberto Bini
Pressure is an extraordinary tool to modify direction and strength of intermolecular interactions with important consequences on the chemical stability of molecular materials. The decrease of the distance among nearest neighbour molecules can give rise to reactive configurations reflecting the crystal arrangement and leading to association processes. In this context, the role of the H-bonds is very peculiar because their usual strengthening with rising pressure not necessarily configures a decrease of the reaction activation energy but, on the contrary, can give rise to an anomalous stability of the system...
January 18, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/29343541/immune-monitoring-of-infectious-complications-in-transplant-patients-an-important-step-towards-improved-clinical-management
#6
Rajiv Khanna
Immune reconstitution following organ transplantation is absolutely critical in preventing infectious complications. However, understanding the kinetics of immune reconstitution and its potential impact on the clinical management of transplant patients remains a significant challenge. Over the last decade, various platform technologies have emerged which have provided important insights into the immune reconstitution kinetics in transplant patients. However, many of these technologies are too complicated and cumbersome to implement in a clinical setting...
January 17, 2018: Journal of Clinical Microbiology
https://www.readbyqxmd.com/read/29342353/synthesis-and-computational-studies-demonstrate-the-utility-of-an-intramolecular-styryl-diels-alder-reaction-and-bht-assisted-1-3-shift-to-construct-anticancer-dl-deoxypodophyllotoxin
#7
Diana I Saavedra, Benjamin D Rencher, Doo-Hyun Kwon, Stacey J Smith, Daniel H Ess, Merritt B Andrus
Deoxypodophyllotoxin is a secondary metabolite lignan possessing potent anticancer activity with potential as a precursor for known anticancer drugs, but its use is limited by scarcity from natural sources. We here report the total synthesis of racemic deoxypodophyllotoxin (DPT) in seven steps using an intramolecular styryl Diels-Alder reaction (ISDA) strategy uniquely suited to assemble the deoxypodophyllotoxin core. Computational studies are also reported for this reaction that demonstrate the ability to overcome the limitations of slow reactivity and electronic mismatch of the diene and dieneophile...
January 17, 2018: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/29338237/reactivity-of-metal-carbenes-with-olefins-theoretical-insights-on-the-carbene-electronic-structure-and-cyclopropanation-reaction-mechanism
#8
Égil da Brito Sá, Albert Rimola, Luis Rodríguez-Santiago, Mariona Sodupe, Xavier Solans-Monfort
Present work addresses the reactivity of several phenyl-substituted metal-carbene complexes with 4-methylstyrene by means of DFT(OPBE) simulations. Different paths that lead to cyclopropanation have been explored and compared to the olefin metathesis mechanism. For this purpose, we have chosen different catalysts: i) the Grubbs 2nd generation olefin metathesis catalyst, ii) a Grubs 2nd generation-like complex, in which ruthenium is replaced by an iron atom, and iii) two iron carbene complexes that experimentally catalyze alkene cyclopropanation...
January 17, 2018: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/29337589/critical-review-on-the-analytical-mechanistic-steps-in-the-evaluation-of-antioxidant-activity
#9
Anantharaman Shivakumar, M S Yogendra Kumar
Electrophysiological systems are prone to release free radicals for functioning of biological system with proper balancing of antioxidant-prooxidant ratio for establishing a healthy living system. The biostress condition releases different reactive oxygen species, such as hydroxyl, alkoxyl, superoxide, hydrogen peroxide, hydroperoxyl, ozone, singlet oxygen, hypochlorus acid, thiyl radical, etc. This review tries to discuss the general aspects of the antioxidant assay methodologies that are currently used for the detection of antioxidant property...
January 16, 2018: Critical Reviews in Analytical Chemistry
https://www.readbyqxmd.com/read/29336956/reverse-transcription-loop-mediated-isothermal-amplification-for-species-specific-detection-of-tomato-chlorotic-spot-orthotospovirus
#10
Xuelian Sui, Shouan Zhang, Zujian Wu, Kai-Shu Ling
Tomato chlorotic spot orthotospovirus (TCSV) is an emerging orthotospovirus that can cause severe disease on tomato plants. There are at least four orthotospoviruses infecting tomato, and mixed infection of two or more orthotospoviruses in a single tomato plant is quite common in the field. With similarity in the symptomatology and cross serological reactivity among tomato-infecting orthotospoviruses, especially between TCSV and groundnut ringspot orthotospovirus (GRSV), the current serological tests could not achieve definite and accurate species-specific determination in disease diagnosis...
January 11, 2018: Journal of Virological Methods
https://www.readbyqxmd.com/read/29335519/metabolic-reprogramming-by-pck1-promotes-tca-cataplerosis-oxidative-stress-and-apoptosis-in-liver-cancer-cells-and-suppresses-hepatocellular-carcinoma
#11
Meng-Xi Liu, Lei Jin, Si-Jia Sun, Peng Liu, Xu Feng, Zhou-Li Cheng, Wei-Ren Liu, Kun-Liang Guan, Ying-Hong Shi, Hai-Xin Yuan, Yue Xiong
Phosphoenolpyruvate carboxykinase (PEPCK or PCK) catalyzes the first rate-limiting step in hepatic gluconeogenesis pathway to maintain blood glucose levels. Mammalian cells express two PCK genes, encoding for a cytoplasmic (PCPEK-C or PCK1) and a mitochondrial (PEPCK-M or PCK2) isoforms, respectively. Increased expressions of both PCK genes are found in cancer of several organs, including colon, lung, and skin, and linked to increased anabolic metabolism and cell proliferation. Here, we report that the expressions of both PCK1 and PCK2 genes are downregulated in primary hepatocellular carcinoma (HCC) and low PCK expression was associated with poor prognosis in patients with HCC...
January 16, 2018: Oncogene
https://www.readbyqxmd.com/read/29335185/one-step-electrochemical-route-to-the-fabrication-of-highly-ordered-array-of-cylindrical-nano-porous-structure-and-its-electrocatalytic-performance-toward-efficient-hydrogen-evolution
#12
H Ashassi-Sorkhabi, S Abolghasemi-Fakhri, B Rezaei Moghadam, H Javan
An efficient and non-precious metal catalyst is a key factor for hydrogen evolution reaction (HER). Here we report that the fabrication of highly ordered porous arrays of Cu-Zn-Ni alloy has been carried out in a one-step electrochemical route at a constant apparent current density of -3 A·cm-2. The optimum film composition and reactivity of the electrodes for catalytic hydrogen evolution reaction were analyzed by using different current densities, deposition time and bath concentration. For this purpose, onset potentials in linear sweep voltammograms (LSV) were compared...
January 8, 2018: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/29334806/effect-of-scuba-diving-on-the-oxidant-antioxidant-status-sirt1-and-sirt3-expression-in-recreational-divers-after-a-winter-nondive-period
#13
Antonija Perović, Sandra Sobočanec, Sanja Dabelić, Tihomir Balog, Jerka Dumić
The aim of this study was to examine the effects of scuba diving on oxidative damage markers in erythrocytes and plasma, antioxidant system in peripheral blood mononuclear cells (PBMCs), as well as sirtuin 1 (SIRT1) and sirtuin 3 (SIRT3) gene expressions in recreational divers after a winter nondive period (at least 5 months). For that purpose, 17 male recreational divers performed an immersion at a depth of 30 m for 30 min. Blood samples were collected immediately before and after diving, 3 and 6 h after diving...
January 15, 2018: Free Radical Research
https://www.readbyqxmd.com/read/29334799/potential-of-epr-spin-trapping-to-investigate-in-situ-free-radicals-generation-from-skin-allergens-in-reconstructed-human-epidermis-cumene-hydroperoxide-as-proof-of-concept
#14
Salen Kuresepi, Bertrand Vileno, Philippe Turek, Jean-Pierre Lepoittevin, Elena Giménez-Arnau
The first step in the development of skin sensitisation to a chemical, and in the elicitation of further allergic contact dermatitis (ACD), is the binding of the allergen to skin proteins after penetrating into the epidermis. The so-formed antigenic adduct is then recognised by the immune system as foreign to the body. Sensitising organic hydroperoxides derived from autoxidation of natural terpenes are believed to form antigens through radical-mediated mechanisms, although this has not yet been established...
January 15, 2018: Free Radical Research
https://www.readbyqxmd.com/read/29334728/changing-treatment-paradigms-for-the-management-of-inflammatory-bowel-disease
#15
REVIEW
Jong Pil Im, Byong Duk Ye, You Sun Kim, Joo Sung Kim
Inflammatory bowel disease (IBD) is a chronic and progressive inf lammatory condition of the gastrointestinal tract causing bowel damage, hospitalizations, surgeries, and disability. Although there has been much progress in the management of IBD with established and evolving therapies, most current approaches have failed to change the natural course. Therefore, the treatment approach and follow-up of patients with IBD have undergone a significant change. Usage of immunosuppressants and/or biologics early during the course of the disease, known as top-down or accelerated step-up approach, was shown to be superior to conventional management in patients who had been recently diagnosed with IBD...
January 2018: Korean Journal of Internal Medicine
https://www.readbyqxmd.com/read/29334463/torquoselective-mechanochemical-activation-of-the-staudinger-reaction-to-form-%C3%AE-lactams
#16
Dominik Marx, M Isabel Menendez
The Staudinger reaction yielding β-lactam rings via [2+2] cycloaddition is a torquoselective reaction where the stereochemistry of the product can be steered by suitable substituents. Although the mechanochemical ring-opening of β-lactams has been investigated recently, the force-assisted synthesis of this important functional four-ring motif remains unexplored. As it will be computationally demonstrated, mechanochemical activation greatly reduces the barrier of the rate limiting ring-closure step while, at the same time, preserves its torquoselectivity...
January 15, 2018: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/29332999/an-integrated-electrolysis-electrospray-ionization-antimicrobial-platform-using-engineered-water-nanostructures-ewns-for-food-safety-applications
#17
Nachiket Vaze, Yi Jiang, Lucas Mena, Yipei Zhang, Dhimiter Bello, Stephen S Leonard, Anna M Morris, Mary Eleftheriadou, Georgios Pyrgiotakis, Philip Demokritou
Engineered water nanostructures (EWNS) synthesized utilizing electrospray and ionization of water, have been, recently, shown to be an effective, green, antimicrobial platform for surface and air disinfection, where reactive oxygen species (ROS), generated and encapsulated within the particles during synthesis, were found to be the main inactivation mechanism. Herein, the antimicrobial potency of the EWNS was further enhanced by integrating electrolysis, electrospray and ionization of de-ionized water in the EWNS synthesis process...
March 2018: Food Control
https://www.readbyqxmd.com/read/29331142/kinetic-step-growth-polymerization-a-dissipative-particle-dynamics-simulation-study
#18
Dan Xu, Chun-Yan Ni, You-Liang Zhu, Zhong-Yuan Lu, Yao-Hong Xue, Hong Liu
Kinetic step-growth polymerization is studied by dissipative particle dynamics coupled with our previously developed reaction algorithm on a coarse-grained level. The simulation result proves that this step-growth polymerization obeys the second-order reaction kinetics. We apply this algorithm to study the step-growth polymerization using the subunits with different flexibilities or within confinement. Good agreement of the number fraction distributions with the Flory distribution is obtained, implying that this algorithm is reasonable to describe such a kind of step-growth polymerization...
January 14, 2018: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29331133/the-effect-of-pd-ensemble-structure-on-the-o2-dissociation-and-co-oxidation-mechanisms-on-au-pd-100-surface-alloys
#19
Ismail-Can Oğuz, Tzonka Mineva, Hazar Guesmi
The reactivity of various Pd ensembles on the Au-Pd(100) alloy catalyst toward CO oxidation was investigated by using density functional theory (DFT). This study was prompted by the search for efficient catalysts operating at low temperature for the CO oxidation reaction that is of primary environmental importance. To this aim, we considered Pd modified Au(100) surfaces including Pd monomers, Pd dimers, second neighboring Pd atoms, and Pd chains in a comparative study of the minimum energy reaction pathways...
January 14, 2018: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29331065/component-resolved-diagnostics-to-direct-in-venom-immunotherapy-important-steps-towards-precision-medicine
#20
Simon Blank, Maria Beatrice Bilò, Markus Ollert
Stings of Hymenoptera can induce IgE-mediated systemic and even fatal allergic reactions. Venom-specific immunotherapy (VIT) is the only disease-modifying and curative treatment of venom allergy. However, choosing the correct venom for VIT represents a necessary prerequisite for efficient protection against further anaphylactic sting reactions after VIT. In the past, therapeutic decisions based on the measurement of specific IgE (sIgE) levels to whole venom extracts were not always straightforward, especially when the patient was not able to identify the culprit insect...
January 13, 2018: Clinical and Experimental Allergy: Journal of the British Society for Allergy and Clinical Immunology
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