Academic literature on the topic 'Reactive molecules'

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Journal articles on the topic "Reactive molecules"

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Krasowski, Matthew D., Mohamed G. Siam, Manisha Iyer, Anthony F. Pizon, Spiros Giannoutsos, and Sean Ekins. "Chemoinformatic Methods for Predicting Interference in Drug of Abuse/Toxicology Immunoassays." Clinical Chemistry 55, no. 6 (June 1, 2009): 1203–13. http://dx.doi.org/10.1373/clinchem.2008.118638.

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Abstract Background: Immunoassays used for routine drug of abuse (DOA) and toxicology screening may be limited by cross-reacting compounds able to bind to the antibodies in a manner similar to the target molecule(s). To date, there has been little systematic investigation using computational tools to predict cross-reactive compounds. Methods: Commonly used molecular similarity methods enabled calculation of structural similarity for a wide range of compounds (prescription and over-the-counter medications, illicit drugs, and clinically significant metabolites) to the target molecules of DOA/toxicology screening assays. We used various molecular descriptors (MDL public keys, functional class fingerprints, and pharmacophore fingerprints) and the Tanimoto similarity coefficient. These data were then compared with cross-reactivity data in the package inserts of immunoassays marketed for in vitro diagnostic use. Previously untested compounds that were predicted to have a high probability of cross-reactivity were tested. Results: Molecular similarity calculated using MDL public keys and the Tanimoto similarity coefficient showed a strong and statistically significant separation between cross-reactive and non–cross-reactive compounds. This result was validated experimentally by discovery of additional cross-reactive compounds based on computational predictions. Conclusions: The computational methods employed are amenable toward rapid screening of databases of drugs, metabolites, and endogenous molecules and may be useful for identifying cross-reactive molecules that would be otherwise unsuspected. These methods may also have value in focusing cross-reactivity testing on compounds with high similarity to the target molecule(s) and limiting testing of compounds with low similarity and very low probability of cross-reacting with the assay.
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FAHRENDORF, SARAH, FRANK MATTHES, DANIEL E. BÜRGLER, CLAUS M. SCHNEIDER, NICOLAE ATODIRESEI, VASILE CACIUC, STEFAN BLÜGEL, CLAIRE BESSON, and PAUL KÖGERLER. "STRUCTURAL INTEGRITY OF SINGLE BIS(PHTHALOCYANINATO)-NEODYMIUM(III) MOLECULES ON METAL SURFACES WITH DIFFERENT REACTIVITY." SPIN 04, no. 02 (June 2014): 1440007. http://dx.doi.org/10.1142/s2010324714400074.

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Magnetic molecules are auspicious candidates to act as functional units in molecular spintronics. Integrating molecules into a device environment providing mechanical support and electrical contacts requires their deposition as intact entities onto substrates. Thermal sublimation is a very clean deposition process that, however, thermally decomposes molecules of insufficient stability leading to the deposition of molecular fragments. Here, we show that the molecule-surface interaction of chemisorbed molecules affects the intramolecular bonding and can lead depending on the surface reactivity to either molecular decomposition or enhanced stability. We study the integrity of single bis(phthalocyaninato)-neodymium(III) molecules ( NdPc 2) deposited by sublimation on differently reactive surfaces, namely Au (111), Cu (100), and two atomic layers of Fe on W (110), on the single molecular level by scanning tunneling microscopy (STM) and spectroscopy. We find a strongly substrate-dependent tendency of the NdPc 2 molecules to decompose into two Pc molecules. Surprisingly, the most reactive Fe / W (110) surface shows the lowest molecular decomposition probability, whereas there are no intact NdPc 2 molecules at all on the least reactive Au (111) surface. We attribute these findings to substrate-dependent partial charge transfer from the substrate to the Pc ligands of the molecule, which strengthens the intramolecular bonding mediated predominantly by electrostatic interaction.
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Mestdagh, J. M., C. Alcaraz, J. Berlande, J. Cuvellier, T. Gustavsson, P. Meynadier, P. De Pujo, O. Sublemontier, and J. P. Visticot. "Reaction Dynamics of Electronically Excited Barium Atoms With Free Molecules and Molecular Clusters." Laser Chemistry 10, no. 5-6 (January 1, 1990): 389–403. http://dx.doi.org/10.1155/1990/36585.

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In this review article we describe some recent results obtained in our laboratory. The successful combination of crossed molecular beam techniques and various laser excitation schemes has been used to study chemiluminescent reactions of ground and excited electronic states of barium with free molecules and molecular clusters. Studies include the identification of reaction products in cases where many chemiluminescent reaction channels are opened. The case of Ba(6sp1P1,​6s5d1D2,​6s5d3Dj) reacting with H20, methanol, ethanol, propanol-1, propanol-2, methyl-2, propanol-2, butanol-l, allyl alcohol, dimethyl ether, diethyl ether and diallyl ether is examined. A reaction mechanism is proposed which accounts for all these reactions. Studies reported in this review also include the unravelling of reaction dynamics where various forms of energy are mixed (electronic and kinetic energy). This is shown in studies of Ba(1D2​and​1P1)+O2 reactions. Finally the role of molecular clusters as reactant is examined. Evidence is provided that clusters of N20, H20 and CO2, in collision with Ba(1S0​and​1P1)+O2, do not lead efficiently to both reactive and non reactive luminescent exit channels.
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Meuwly, Markus. "Reactive molecular dynamics: From small molecules to proteins." Wiley Interdisciplinary Reviews: Computational Molecular Science 9, no. 1 (August 24, 2018): e1386. http://dx.doi.org/10.1002/wcms.1386.

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Matsuda, Kyle, Luigi De Marco, Jun-Ru Li, William G. Tobias, Giacomo Valtolina, Goulven Quéméner, and Jun Ye. "Resonant collisional shielding of reactive molecules using electric fields." Science 370, no. 6522 (December 10, 2020): 1324–27. http://dx.doi.org/10.1126/science.abe7370.

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Full control of molecular interactions, including reactive losses, would open new frontiers in quantum science. We demonstrate extreme tunability of ultracold chemical reaction rates by inducing resonant dipolar interactions by means of an external electric field. We prepared fermionic potassium-rubidium molecules in their first excited rotational state and observed a modulation of the chemical reaction rate by three orders of magnitude as we tuned the electric field strength by a few percent across resonance. In a quasi–two-dimensional geometry, we accurately determined the contributions from the three dominant angular momentum projections of the collisions. Using the resonant features, we shielded the molecules from loss and suppressed the reaction rate by an order of magnitude below the background value, thereby realizing a long-lived sample of polar molecules in large electric fields.
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He, Mingyuan, Chenwei Lv, Hai-Qing Lin, and Qi Zhou. "Universal relations for ultracold reactive molecules." Science Advances 6, no. 51 (December 2020): eabd4699. http://dx.doi.org/10.1126/sciadv.abd4699.

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The realization of ultracold polar molecules in laboratories has pushed physics and chemistry to new realms. In particular, these polar molecules offer scientists unprecedented opportunities to explore chemical reactions in the ultracold regime where quantum effects become profound. However, a key question about how two-body losses depend on quantum correlations in interacting many-body systems remains open so far. Here, we present a number of universal relations that directly connect two-body losses to other physical observables, including the momentum distribution and density correlation functions. These relations, which are valid for arbitrary microscopic parameters, such as the particle number, the temperature, and the interaction strength, unfold the critical role of contacts, a fundamental quantity of dilute quantum systems, in determining the reaction rate of quantum reactive molecules in a many-body environment. Our work opens the door to an unexplored area intertwining quantum chemistry; atomic, molecular, and optical physics; and condensed matter physics.
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Lei, Ning Ning, Na Zhong, Yi Dong Shi, and Xiao Rui Ling. "Researches on the Fixation Performance of Chitosan and its Derivative." Advanced Materials Research 535-537 (June 2012): 1547–51. http://dx.doi.org/10.4028/www.scientific.net/amr.535-537.1547.

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The fixing performance of chitosan hydrochloride (CSH) with different molecular weight and chitosan biguanide hydrochloride (CSGH) as a fixing agent for cotton fabric dyed with reactive dyes was discussed. The results showed that the fixing effects of CSH on reactive dyes were related to its molecular weight, and the CSH with high molecular weight (HMW) exhibited better fixing effects than that with low molecular weight (LMW). The fixing effects of CSGH on reactive dyes were superior to that of the CSH with HMW, because of the CSGH molecule with positive charges and the imino groups, which could further strengthened the interaction among the CSGH, dyes and cellulose molecules. After treated by the CSGH, the soaping, perspiration and dry rubbing fastness of the dyed fabrics could be increased 0.5 to 1 grade, while the wet rubbing fastness of ones was also improved obviously. The infrared spectrum (FTIR) of the dyed fabric treated by CSGH showed that a cross-linking was formed among CSGH, dyes and cellulose molecules.
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Hopf, Henning. "Incarcerated Atoms and Reactive Molecules." Angewandte Chemie International Edition in English 30, no. 9 (September 1991): 1117–18. http://dx.doi.org/10.1002/anie.199111171.

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MLINARIC-MAJERSKI, K., and S. HIRSL-STARCEVIC. "ChemInform Abstract: Reactive Molecules - Carbenes." ChemInform 22, no. 16 (August 23, 2010): no. http://dx.doi.org/10.1002/chin.199116316.

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Si, Yu Kun, Jian Feng Zhou, Li Yuan Qu, Ling Zhong, Feng Xiu Zhang, and Guang Xian Zhang. "The Interaction between Reactive Dye and Octyl Trimethyl Ammonium Chloride." Advanced Materials Research 781-784 (September 2013): 2712–15. http://dx.doi.org/10.4028/www.scientific.net/amr.781-784.2712.

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Octyl trimethyl ammonium chloride (OTMAC) is a very efficient accelerant for reactive dyes on dyeing silk. In order to understand the accelerating mechanism, the interaction between dye molecules and OTMAC molecule was studied in this paper. The results showed that the DTMAC made the dye molecules assembled and the particle size of dye assemblages could reach to more than 500nm. The assembling of dye molecules leads to increase of the maximum absorption wavelength of dye. The higher the temperature is, the weaker the interaction between dye molecule and accelerant.
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Dissertations / Theses on the topic "Reactive molecules"

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Tong, Yongfeng. "Self-Assembly of Organic Molecules on Reactive Metal Substrates." Thesis, Université Paris-Saclay (ComUE), 2017. http://www.theses.fr/2017SACLS522/document.

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Dans cette thèse, la formation de monocouches auto-assemblées de différentes molécules de chalcogénure et de molécules p-conjuguées planaire et leurs caractéristiques structurelles et électroniques ont été systématiquement étudiées principalement par spectroscopie photoélectronique à rayons X effectuée utilisant la lumière synchrotron, microscopie à effet tunnel à balayage et diffraction d'électrons à faible énergie. Une étude de la formation de structures hybrides organiques-inorganiques auto-assemblées a été réalisée par assemblage couche par couche d'un dithiol sur ZnO (0001) avec dépôt de métal intermédiaire. De plus en complément de l'étude des molécules comportant un atome de chalcogènure, les caractéristiques d'adsorption du sélénium et du soufre ont été étudiées. La spectroscopie XPS à haute résolution et la spectroscopie de structure fine d’absorption au seuil d’excitation (NEXAFS) ont permis d'étudier les caractéristiques des monocouches auto-assemblées du sélénure de benzène et du sélénophène sur Cu (100) et dihexyldiselénure sur Ni (111) et Pd (111) et ont montré en particulier l’existence de processus de rupture de liaison Se-C ainsi que l’existence de différents sites d'adsorption de molécules. Ces conclusions ont été soutenues par l'étude de l'adsorption atomique du sélénium, qui montre également l'existence de différents sites d'adsorption pour le Se atomique avec différents environnements chimiques. Ces conclusions sont principalement basées sur une étude XPS haute résolution des spectres caractéristiques Se3d, Se3p, du spectre de bande de valence et de l'imagerie LEED. La formation de monocouche de 5,5-bis (mercaptéthyl) -2,20-bipyridine (BPD) avec terminaison SH libre sur ZnO(0001) a été démontrée, permettant le greffage ultérieur d'Ag et Ni et de l’ assemblage d’une autre couche de BPD sur cette couche de métal-dithiol. Les changements dans les propriétés électroniques ont été déterminés à partir des spectres de la bande de valence. La molécule π-conjuguée, NTCDA, a été déposée sur différentes surfaces métalliques et sa morphologie structurelle et ses propriétés chimiques par rapport à la surface métallique ont été étudiées. Les molécules NTCDA affichent une structure « couchée » avec deux domaines différents sur Ag (110) et Cu (100) mais trois domaines sur la surface de Cu (111). Par rapport à celui sur la surface inerte de Au, une forte interaction entre les molécules et les substrats de Cu, Ag existe et joue un rôle important dans la détermination de l'orientation et de l'état de liaison des films organiques
In this thesis, the formation of self-assembled monolayers of different chalcogenide molecules and planer π-conjugated molecules and their electronic and structural characteristics were systematically studied mainly by synchrotron based X-ray photoelectron spectroscopy, scanning tunneling microscopy and low energy electron diffraction. A study of formation of hybrid organic-inorganic self assembled structure was performed by layer by layer assembly of a dithiol on ZnO(0001) with intermediate metal deposition. Additionally as a complement to the study of chalcogen head group molecules the adsorption characteristics of selenium and sulfur were investigated. The high resolution XPS and near edge absorption fine structure spectroscopy allowed to investigate the characteristics of self-assembled monolayers of benzene selenide and selenophene on Cu (100), and dihexyldiselenide on Ni(111) and Pd(111) and showed in particular the existence of Se-C bond breaking processes and existence of different adsorption sites of molecules. These conclusions were supported by the study of atomic selenium adsorption, which also shows existence different adsorption sites for the atomic Se with different chemical environments. These conclusions are mainly based on high resolution XPS study of characteristic Se3d, Se3p spectra, valance band spectrum and LEED imaging. The formation of a 5,5- bis (mercaptomethyl)-2,20- bipyridine (BPD) with SH termination on ZnO(0001) was demonstrated allowing subsequent grafting of Ag and Ni and further assembly of BPD on this metal-dithiol layer. The changes in electronic properties were determined from valence band spectra. The large π-conjugated molecule, NTCDA, was deposited on different metal surfaces and its structure morphology and chemical properties with respect to the metal surface was investigated. The NTCDA molecules displays a lying down structure with two different domains on Ag (110) and Cu(100) but three domain on Cu(111) surface. Compared with the one on the inert Au surface, a strong interface interaction between the molecules and Cu, Ag substrates plays an important role in determining the orientation and bonding state of the organic films
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Marinov, Daniil. "Reactive adsorption of molecules and radicals on surfaces under plasma exposure." Palaiseau, Ecole polytechnique, 2012. https://pastel.hal.science/docs/00/75/29/87/PDF/PhD_DM.PDF.

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Les sources d'atomes, la protection thermique pour la rentrée atmosphérique et la dépollution de l'air par couplage plasma-catalyseur voici quelques exemples d'applications pour lesquelles l'interaction plasma-surface joue un rôle principal. Les mécanismes des réactions hétérogènes dans les plasmas contenant les gaz atmosphériques N2/O2 sont encore peu compris. La précision et la capacité de prédiction des modèles cinétiques sont limitées par la connaissance des conditions de la surface. Dans la première partie de ce travail, nous avons étudié l'adsorption et les réactions chimiques des atomes O et N sur des surfaces de différents oxydes (silice, Pyrex, TiO2) sous exposition plasma. Nous avons utilisé la spectroscopie d'absorption par laser accordable, la spectroscopie d'absorption UV, la fluorescence induite par laser à deux photons (TALIF) et la spectrométrie de masse pour suivre l'interaction entre les espèces en phase gaz et les surfaces. L'analyse chimique de surface a été effectuée par spectrométrie photoélectronique X (XPS). Nous avons montré que des atomes stables Nads et Oads peuvent être chimisorbés sur la surface par plasma dans O2 et N2 à basse pression (~ 1 mbar). Leur densité et la réactivité ont été évaluées par réactions avec des molécules stables (NO, C2H2) et des radicaux (O, N) sur la surface prétraitée. Le rôle des atomes chimisorbés pour la recombinaison hétérogène d'atomes a été étudié en utilisant l'échange isotopique 15N ↔ 14Nads et 18O ↔ 16Oads sous exposition plasma. Dans la deuxième partie de cette thèse, nous avons étudié la relaxation vibrationnelle des molécules de N2 sur des surfaces catalytiques par la technique de titrage infrarouge (IR). Des mélanges contenant 0,05 - 1% de CO2 (CO ou N2O) dans N2 à la pression p = 1,3 mbar ont été excités par une décharge dc pulsée. La cinétique de la relaxation vibrationnelle des traceurs IR dans la post-décharge a été mesurée par un laser à cascade quantique. Grace à un couplage très efficace entre N2 et CO2 (CO ou N2O), l'excitation vibrationnelle de CO2 (CO ou N2O) reflet l'excitation de N2. Un modèle numérique de la cinétique vibrationnelle a été développé afin d'interpréter les mesures de relaxation. La probabilité de perte d'un quanta vibrationnel de N2 sur la surface a été déterminée à partir du meilleur accord entre l'expérience et le modèle
Atomic sources, thermal protection for atmospheric re-entry and plasma-catalyst systems for air pollution control are just few examples of applications where interaction between N2/O2 containing plasmas and the surface plays a central role. Mechanisms of heterogeneous processes in plasmas are still barely understood. Unknown conditions on the surface limit the accuracy and predictive capability of the kinetic models. In the first part of this work we investigate adsorption and chemical reactions of O and N atoms on oxide surfaces (silica, Pyrex, TiO2) under plasma exposure. We use tuneable laser absorption spectroscopy, broad-band UV absorption spectroscopy, two-photon absorption laser-induced fluorescence (TALIF) and mass spectrometry to monitor interaction between gas phase species and the surface. Surface analysis is performed using x-ray photoelectron spectroscopy (XPS). It has been shown that stable Oads and Nads atoms are grafted to oxide surfaces under exposure to low pressure (~1 mbar) plasmas in O2 and N2. The coverage and reactivity of adsorbed atoms has been probed by exposing the pretreated surface to stable molecules (NO, C2H2) and radicals (O, N). Using isotopic exchange 15N↔14Nads and 18O↔16Oads under plasma exposure the role of chemisorbed species in surface catalysed recombination of atoms has been investigated. In the second part of this thesis, relaxation of vibrationally excited N2 molecules on catalytic surfaces is studied using infrared (IR) titration technique. Mixtures containing 0. 05 - 1% of CO2 (CO, N2O) in N2 at p=1. 3 mbar are excited by a single dc discharge pulse. The kinetics of vibrational relaxation of IR tracers during the post-discharge is followed using quantum cascade laser absorption spectroscopy. Due to a very efficient vibrational energy transfer between N2 and CO2 (CO, N2O), excitation of IR tracers is an image of the vibrational excitation of N2. Relaxation measurements have been interpreted in terms of a numerical model of non-equilibrium vibrational kinetics. Probability of N2 vibrational quantum loss has been determined from the best agreement between the experiment and the model
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Park, Sung H. "High Affinity Block of ICl,swell by Thiol-Reactive Small Molecules." VCU Scholars Compass, 2016. http://scholarscompass.vcu.edu/etd/4433.

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Ebselen (Ebs) is considered as a glutathione peroxidase (GPx) mimetic and primarily thought to function by scavenging intracellular reactive oxygen species (ROS). Previous to our work, Deng et al. (2010a) demonstrated complete block of ICl,swell with 15 microM Ebs following endothelin-1 (ET-1) induced activation of the current in cardiomyocytes. This block was presumed to take effect mainly via the quenching of ROS. Nonetheless, our work with DI TNC1 astrocytes strongly emphasizes that Ebs might function by an alternative mechanism based on its kinetic profile in blocking ICl,swell. Our experiments showed that 45 nM Ebs can fully block ICl,swell thus suggesting an apparent IC50 result, we predicted Ebs to possess a high kon with a low koff close to zero. As predicted, Ebs failed to washout in the timescale covered by our patch-clamp experiments. The block was also distal to H2O2, previously considered as the most proximate regulator of ICl,swell. And based on further evidence demonstrating irreversible block of ICl,swell distal to H2O2 with Ebs congeners, complete suppression of native ICl,swell with MTS reagents, and failure of Ebs to block ICl,swell from the cytosol, we concluded that Ebs and its congeners can covalently modify important –SH groups required for current activation while functioning as sulfhydryl reagents. Complete irreversible block of ICl,swell with 110 mM cell impermeant MTSES in native DI TNC1 astrocytes contrasts sharply to SWELL1 (Qiu et al., 2014) or LRRC8A (Voss et al., 2014), the latest molecular entity presumably responsible for ICl,swell, where 3.33 mM MTSES failed to demonstrate block of ICl,swell in the wild-type stably expressing SWELL1 (Qiu et al., 2014). Our data with Ebs, its congeners, and MTS reagents indicate the existence of a common extracellular binding site which involves a selenenylsulfide (Se-S) bond that critically modulates ICl,swell. We, therefore, synthesized a derivative of Ebs called ebselen-para-yne (Ebs-p-yne), which provided an even higher affinity for blocking ICl,swell with a presumed IC50 ~picomolar range. Ebs-p-yne is a promising novel molecule that may serve as a tag in identifying the molecular fingerprint ultimately responsible for ICl,swell. Furthermore, we can take advantage of click chemistry to ultimately pull out the channel or channel component which has remained elusive for greater than two decades.
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Hobbs, Christopher Leslie. "Ab initio studies into the nanoscale manipulation of molecules on reactive surfaces." Thesis, King's College London (University of London), 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.439882.

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Schröder, Benjamin. "Theoretical high-resolution spectroscopy for reactive molecules in astrochemistry and combustion processes." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2019. http://hdl.handle.net/21.11130/00-1735-0000-0005-12DA-1.

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Phillips, Darren C. "Ceramide and reactive oxygen species (ROS) as signal transduction molecules in inflammation." Thesis, Aston University, 2003. http://publications.aston.ac.uk/12363/.

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The application of synthetic ceramides to U937 monocytes for short (2 hours) or long (16 hours) treatment periods reduced the membrane expression of proteins associated with cell-cell interaction. Furthermore, ceramide treated U937 monocytes demonstrated reduced adhesion to 5 or 24 hour LPS activated human umbilical vein endothelial cells (HUVEC) but not resting HUVEC. Consequently it is hypothesised that the targeted treatment of monocytes from patients with cardiovascular diseases with short chain synthetic ceramide may reduce disease progression. Herein, the anti-inflammatory and immunosuppressant drug, methotrexate, is described to require ROS production for the induction of cytostasis or cytotoxicity in U937 monocytes and Jurkat T-cells respectively. Further, ROS are critical for methotrexate to abrogate monocyte interaction with activated HUVEC in vitro. The histological feature of RA of enhanced infiltration, survivability and hyporesponsiveness of T-cells within the diseased synovium has been suggested to arise from aberrant signalling. No difference in the concentrations of endogenous T-cell ceramide, the related lipid diacylglycerol (DAG) and cytosolic peroxide ex vivo was observed. TCR activation following PHA exposure in vitro for 72 hours did not induced maintained perturbations in DAG or ceramide in T-cells from RA patients or healthy individuals. However, T-cells from RA patients failed to upregulate cytosolic peroxide in response to PHA, unlike those from normals, despite expressing identical levels of the activation marker CD25. This inability to upregulate cytosolic peroxide may contribute to the T-cell pathology associated with RA by affecting the signalling capacity of redox sensitive biomolecules. These data highlight the importance of two distinctive cellular pools of ROS in mediating complex biological events associated with inflammatory disease and suggest that modulation of cellular ceramides represents a novel therapeutic strategy to minimise monocyte recruitment.
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Clothier, Stacy Lauren. "Immune Checkpoint Molecule Expression in Canine Lymphoma and Canine Reactive Lymphoid Hyperplasia." Thesis, Virginia Tech, 2019. http://hdl.handle.net/10919/103200.

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Background: Although lymphoma is one of the most common malignancies in dogs, remission rates and survival times remain stagnant. Treatment with a multi-agent chemotherapy protocol induces remission for less than one year and the majority of patients relapse. Fewer than 25% of dogs live longer than two years with the currently available treatments. Targeted immunotherapy using checkpoint molecule blockade of PD-1 and PD-L1 shows promise for various types of human cancer, including relapsed/refractory lymphoma; however, little is known regarding the role of these checkpoint molecules in canine lymphoma. Objectives: To determine the patterns of expression of mRNAs encoding PD-1 and its ligands PD-L1 and PD-L2 in lymphoma and reactive lymphoid hyperplasia controls. Methods: Retrospective: formalin-fixed paraffin-embedded (FFPE) tissue from dogs with untreated lymphoma (n=10) and reactive lymphoid hyperplasia (n=10). Prospective: fine-needle aspirates (FNAs) from dogs with untreated lymphoma (n=10) and reactive lymphoid hyperplasia (n=10). Total RNA was extracted, and expression of PD-1, PD-L1, and PD-L2 was measured using qRT-PCR analysis of random-primed cDNA. Checkpoint molecule expression levels were determined using the 2^∆∆CT method. Lymphoma immunophenotype was assessed using immunohistochemical analysis of CD3 and CD79a (FFPE) and review of patient medical records (FNA). Data analysis included Wilcoxon ranksum tests, Dunn's procedure of multiple comparisons, Kruskal-Wallis tests, and regression within an ANOVA. Significance at P < 0.05. Results: PD-1, PD-L1, and PD-L2 expression (normalized internally to 18S rRNA) was lower in lymphoma compared to reactive lymphoid hyperplasia (FFPE); the difference was significant for PD-1 and PD-L2. PD-1 and PD-L2 expression was lower in lymphoma compared to reactive lymphoid hyperplasia (FNA); the difference was significant for PD-1. PD-1, PD-L1, and PD-L2 expression was lower in B cell lymphoma compared to reactive lymphoid hyperplasia (FFPE); this difference was significant for PD-1 and PD-L2. PD-1 and PD-L2 expression was lower in B cell lymphoma compared to reactive lymphoid hyperplasia (FNA); the difference was significant for PD-1. The higher relative abundance of PD-L1 vs PD-1 and PD-L2 vs PD-1 was significantly different between lymphoma and reactive lymphoid hyperplasia (FFPE and FNA). Conclusions: In this study, checkpoint molecule expression was not upregulated in canine lymphoma relative to canine reactive lymphoid hyperplasia, suggesting a limited application of PD-1 and PD-L1 blockade in canine lymphoma. The ligand:receptor relative abundance imbalances reflect the lower PD-1 expression relative to PD-L1 and PD-L2 in lymphoma. Although these results do not suggest that checkpoint inhibitors would be useful for treatment, they give insight into the mechanisms of unchecked lymphocyte proliferation in canine lymphoma.
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General Abstract Lymphoma, a cancer of the white blood cells in the body, is one of the most common malignancies in dogs. Although treatment with a multi-agent chemotherapy protocol results in high remission rates, the remission duration is usually less than one year, with the majority of patients relapsing. In an effort to improve remission rates and survival times, scientists have been working to develop therapeutic interventions that target specific points in the development and replication cycle of a cancer cell. One such strategy, targeting checkpoint molecules programed death (PD)-1 and PD-L1, has shown promise for several different types of human cancers, including lymphoma. PD-1 is a receptor on T cells, which together with its ligands, PD-L1 and PD-L2, decreases lymphocyte function when activated. This is a protective mechanism, acting to inhibit sustained harmful inflammation in a normal healthy dog. Some cancers have taken advantage of this pathway, increasing expression of PD-L1 or L-L2 in order to evade detection by the immune system. To date, little is known regarding the role and expression of these immune checkpoint molecules in dogs with lymphoma. We sought to evaluate if PD-1, PD-L1 and PD-L2 expression is significantly increased in canine lymphoma compared to reactive lymphoid hyperplasia controls. Tissue samples were collected from two sources. Cytology samples of lymphoma and reactive lymphoid hyperplasia were collected by fine needle aspiration from clinical patients. Formalin fixed paraffin embedded tissue samples of lymphoma and reactive lymphoid hyperplasia were collected from the archived tissue bank. Using a molecular analysis technique called quantitative reverse transcription PCR (qRT-PCR) we measured the amount of messenger RNA (mRNA) encoding PD-1 and its ligands PD-L1 and PD-L2 in lymphoma and in reactive lymphoid hyperplasia controls. In our results we did not observe an upregulation in the expression of checkpoint molecules in canine lymphoma relative to canine reactive lymphoid hyperplasia. This suggests there may be a limited therapeutic application for PD-1 and PD-L1/PD-L2 blockade in canine lymphoma. Although these results do not suggest that checkpoint inhibitors would be useful for treatment, they give insight into the mechanisms of unchecked lymphocyte proliferation in canine lymphoma.
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Holzmeier, Fabian [Verfasser], and Ingo [Gutachter] Fischer. "Photoionization of Nitrogen-Containing Reactive Molecules with Synchrotron Radiation / Fabian Holzmeier. Gutachter: Ingo Fischer." Würzburg : Universität Würzburg, 2016. http://d-nb.info/1112040951/34.

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Schröder, Benjamin [Verfasser]. "Theoretical high-resolution spectroscopy for reactive molecules in astrochemistry and combustion processes / Benjamin Schröder." Göttingen : Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2019. http://d-nb.info/1216330557/34.

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Premnauth, Gurdat. "Design, Synthesis and Biological Evaluation of New Molecules to Selectively Target Specific Cancers." University of Cincinnati / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1613744938434214.

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Books on the topic "Reactive molecules"

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NATO Advanced Study Institute on Reactive and Flexible Molecules in Liquids (1988 Nauplion, Greece). Reactive and flexible molecules in liquids. Dordrecht: Kluwer Academic, 1989.

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Dorfmüller, Th, ed. Reactive and Flexible Molecules in Liquids. Dordrecht: Springer Netherlands, 1989. http://dx.doi.org/10.1007/978-94-009-1043-0.

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Minas da Piedade, M. E., ed. Energetics of Stable Molecules and Reactive Intermediates. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4671-5.

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Diffusion of reactive molecules in solids and melts. New York: John Wiley, 2002.

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Lo, Yvonne Yim Chung. Reactive oxygen species as signaling molecules regulating chondrocyte gene expression of fox, jun and collagenase. Ottawa: National Library of Canada, 1995.

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Melander, Lars C. S. Reaction rates of isotopic molecules. Malabar, Fla: R.E. Krieger Pub. Co., 1987.

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Levine, Raphael D. Molecular reaction dynamics. Cambridge, UK: Cambridge University Press, 2005.

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Laganà, Antonio, and Antonio Riganelli, eds. Reaction and Molecular Dynamics. Berlin, Heidelberg: Springer Berlin Heidelberg, 2000. http://dx.doi.org/10.1007/978-3-642-57051-3.

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1947-, Ng C. Y., Baer Tomas, and Powis Ivan, eds. Unimolecular and bimolecular ion-molecule reaction dynamics. Chichester: Wiley & Sons, 1994.

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1923-, Bernstein Richard Barry, and Levine Raphael D, eds. Molecular reaction dynamics and chemical reactivity. New York: Oxford University Press, 1987.

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Book chapters on the topic "Reactive molecules"

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Berson, Jerome A. "Non-Kekulé Molecules as Reactive Intermediates." In Reactive Intermediate Chemistry, 165–203. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2005. http://dx.doi.org/10.1002/0471721492.ch5.

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Trpkovic, Andreja, Milan Obradovic, Nina Petrovic, Radoslav Davidovic, Emina Sudar-Milovanovic, and Esma R. Isenovic. "C-Reactive Protein." In Encyclopedia of Signaling Molecules, 1199–203. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-67199-4_101542.

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Trpkovic, Andreja, Milan Obradovic, Nina Petrovic, Radoslav Davidovic, Emina Sudar-Milovanovic, and Esma R. Isenovic. "C-Reactive Protein." In Encyclopedia of Signaling Molecules, 1–5. New York, NY: Springer New York, 2016. http://dx.doi.org/10.1007/978-1-4614-6438-9_101542-1.

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Martemyanov, Kirill A., Pooja Parameswaran, Irene Aligianis, Mark Handley, Marga Gual-Soler, Tomohiko Taguchi, Jennifer L. Stow, et al. "ROS (Reactive Oxygen Species)." In Encyclopedia of Signaling Molecules, 1691. New York, NY: Springer New York, 2012. http://dx.doi.org/10.1007/978-1-4419-0461-4_101203.

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Bratos, S., and P. Viot. "Isotropic Raman Study of Pre-reactive, Reactive and Post-reactive Processes in Liquids." In Reactive and Flexible Molecules in Liquids, 37–45. Dordrecht: Springer Netherlands, 1989. http://dx.doi.org/10.1007/978-94-009-1043-0_2.

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Desikan, Radhika, John Hancock, and Steven Neill. "Reactive Oxygen Species as Signalling Molecules." In Antioxidants and Reactive Oxygen Species in Plants, 169–96. Oxford, UK: Blackwell Publishing Ltd, 2007. http://dx.doi.org/10.1002/9780470988565.ch7.

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Borovik, Andrew S., Paul J. Zinn, and Matthew K. Zart. "Dioxygen Binding and Activation: Reactive Intermediates." In Activation of Small Molecules, 187–234. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2006. http://dx.doi.org/10.1002/9783527609352.ch6.

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Waz, Wayne R., and Leonard G. Feld. "Reactive Oxygen Molecules in the Kidney." In Free Radicals in Diagnostic Medicine, 171–83. Boston, MA: Springer US, 1994. http://dx.doi.org/10.1007/978-1-4615-1833-4_13.

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Rovira, Ilsa I., and Toren Finkel. "Reactive Oxygen Species as Signaling Molecules." In Oxidative Stress in Aging, 293–307. Totowa, NJ: Humana Press, 2008. http://dx.doi.org/10.1007/978-1-59745-420-9_16.

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Yarwood, J., A. Whitley, D. G. Gardiner, and M. P. Dare-Edwards. "Infrared, Far-Infrared and Raman Investigations of the Molecular Dynamics and Interactions of Non-Rigid Molecules in Liquids." In Reactive and Flexible Molecules in Liquids, 61–82. Dordrecht: Springer Netherlands, 1989. http://dx.doi.org/10.1007/978-94-009-1043-0_4.

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Conference papers on the topic "Reactive molecules"

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Carreno-Chavez, Rolando, Andrei Smirnov, Jagannath Nanduri, and Ismail Celik. "Application of Reactive Molecular Dynamics to Simulate Diffusion and Reaction in a Solid Oxide Fuel Cell Pore." In ASME 2009 7th International Conference on Nanochannels, Microchannels, and Minichannels. ASMEDC, 2009. http://dx.doi.org/10.1115/icnmm2009-82243.

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In a typical solid oxide fuel cell (SOFC), the kinetics of the gas phase reactions in the porous anode and electrochemical reactions at the triple phase boundary are generally unknown. Due to the unavailability of non-destructive experimental methods, factors affecting the performance of SOFC systems, especially the loss in performance due to contaminants, are usually deduced from many days of experiments. In this paper a Reactive Molecular Dynamics (ReMoDy) model based on collision theory is introduced and applied to simulate the behavior of species inside a SOFC pore. Using novel simulation methods, algorithms and visualization techniques ReMoDy has the ability to simulate chemical reactions involving tens of millions of molecules and determining the thermo-physical properties of the fluids from intermolecular energies and forces. In the current work two cases of molecular dynamics simulation inside a micro pore were analyzed. In the first case diffusion of hydrogen molecules was studied inside a 0.03125 μm3 cube. The diffusion coefficients obtained from this simulation are compared to the ones obtained using Chapman-Enskog correlations. In the second case gas phase and surface reactions were modeled for Syngas oxidation in a 1 μm3 cube representing a SOFC electrode pore. For this case detailed gas phase and surface reaction mechanisms involving 13 species and 63 reactions is included. Future studies will include the calculation of diffusion coefficients, rates of formation of different species, and comparison with published data. The results can be used for the verification of continuum models.
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Khan, Mohd Shahnawaz, Saba Parveen Siddiqui, and Daya Seth. "Reactive methylene compounds as synthons for various bio active molecules." In The 19th International Electronic Conference on Synthetic Organic Chemistry. Basel, Switzerland: MDPI, 2015. http://dx.doi.org/10.3390/ecsoc-19-a050.

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Walters, E. A., and J. R. Grover. "Photoionization and Photofragmentation Studies of Van Der Waals Complexes Using VUV Radiation." In Free-Electron Laser Applications in the Ultraviolet. Washington, D.C.: Optica Publishing Group, 1988. http://dx.doi.org/10.1364/fel.1988.sb3.

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Van der Waals complexes are loosely bound clusters of atoms or molecules which can be made conveniently by free jet expansions of pure or mixed vapors through a supersonic nozzle. Although these complexes are bound only by 0-0.2 eV, they have unique geometries that can be determined by techniques such as microwave spectroscopy (1). These species are of considerable interest not simply from the perspectives of molecular structure and thermodynamics, but more so because they are, for chemically reactive pairs, frozen collision complexes which can be isolated long enough to permit inspection of features such as stepwise solvent effects, energy transfer in oriented reactants, induction of chemical reactions, preparation of cationic reaction intermediates, and nonstatistical effects in unimolecular decomposition of ionic complexes.
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Moore, Oliver, Lisa Curti, Clare Woulds, James Bradley, Benjamin Mills, William Homoky, Ke-Qing Xiao, Peyman Babakhani, Ben Fisher, and Caroline Peacock. "Iron & manganese catalysis of reactive organic carbon molecules into stable forms within marine sediments." In Goldschmidt2022. France: European Association of Geochemistry, 2022. http://dx.doi.org/10.46427/gold2022.11295.

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Schaffer, W. M., and T. V. Bronnikova. "Modeling Peroxidase-Oxidase Interactions." In ASME 2011 Dynamic Systems and Control Conference and Bath/ASME Symposium on Fluid Power and Motion Control. ASMEDC, 2011. http://dx.doi.org/10.1115/dscc2011-5946.

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Reactive oxygen species (ROS) and peroxidase-oxidase (PO) reactions are Janus-faced contributors to cellular metabolism. At low concentrations, reactive oxygen species serve as signaling molecules; at high concentrations, as destroyers of proteins, lipids and DNA. Correspondingly, PO reactions are both sources and consumers of ROS. In the present paper, we study a well-tested model of the PO reaction based on horseradish peroxidase chemistry. Our principal predictions are these: 1. Under hypoxia, the PO reaction can emit pulses of hydrogen peroxide at apparently arbitrarily long intervals. 2. For a wide range of input rates, continuing infusions of ROS are transduced into bounded dynamics. 3. The response to ROS input is hysteretic. 4. With sufficient input, regulatory capacity is exceeded and hydrogen peroxide, but not superoxide, accumulates. These results are discussed with regard to the episodic nature of neurodevelopmental and neurodegenerative diseases that have been linked to oxidative stress and to downstream interactions that may result in positive feedback and pathology of increasing severity.
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Kolodko, D. V., A. V. Kaziev, and A. V. Tumarkin. "Mass-resolved spectrometry of ion flux from hot-target reactive HiPIMS discharge with Si target." In 8th International Congress on Energy Fluxes and Radiation Effects. Crossref, 2022. http://dx.doi.org/10.56761/efre2022.c4-o-047204.

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The work is devoted to the study of the composition of ion fluxes originating from hot-target reactive HiPIMS plasma. Experiments were carried out for thermally insulated Si target. The HiPIMS discharge was operated in O2/Ar mixture. The component composition of ion fluxes from plasma was measured by a custom-built magnetic mass-analyzer as a function of the reactive gas flow. In the experiments, sharp changes in the ratio of fluxes of different ions were observed once the injected reactive gas flow exceeded certain levels. Nevertheless, in the HiPIMS mode, the dominant fraction of ions were those of the target material. Distinct SiO+ signal in the ion flux was found that implies intense evaporation of oxide molecules.
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Jomeh, Sina, and Mina Hoorfar. "Numerical Investigation of the Effect of Geometric and Physiochemical Parameters on Biomolecule Capture Efficiency." In ASME 2010 8th International Conference on Nanochannels, Microchannels, and Minichannels collocated with 3rd Joint US-European Fluids Engineering Summer Meeting. ASMEDC, 2010. http://dx.doi.org/10.1115/fedsm-icnmm2010-30531.

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This paper presents and compares three different designs including open channel, circular pillar and screen-plate microreactors for capturing and detection of biomolecules in a buffer liquid. In general, these capturing/detection devices consist of a flow cell containing one or several reactive surfaces loaded with ligand molecules. The critical issue in the design of an efficient device is the proximity of the biomolecules to the ligands in the capturing stage since the latter is immobilized on the reactive surface and the former is freely moving in the flow. The flow pattern and the geometry of the device are the key factors in this regard. The presented designs are numerically modeled and compared in terms of capture efficiency. Immersed biomolecules are assumed to behave like a continuum medium. The Navier-Stokes and advection-diffusion equations are solved in two dimensions and the concentration profile is found after a certain sampling period. The chemical reaction between the ligand and the biomolecule is included in the model through solving the first order kinetic equation at the boundaries. The average surface concentrations of the adsorbed molecules are plotted and compared for all the geometries to determine the most efficient one. Considering the performance, ease of fabrication, and detection, the screen plates are found to be the best option for the purpose of biomolecule removal. The effects of the change in the geometric parameters (e.g., the flow path width in the microchannels) and physicochemical parameters (e.g., the diffusion constant, ligand surface density, and forward and backward reaction rates) involved in the problem on the adsorbed concentration are thoroughly inspected and the corresponding results are plotted.
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Tekutskaya, E., I. Raybova, and Lyubov Ramazanovna Gusaruk. "THE DEGREE OF OXIDATIVE DAMAGE TO DNA IN VITRO AS A MOLECULAR PREDICTOR OF DISORDERS CAUSED BY EPIGENETIC AND EXOGENOUS FACTORS." In NEW TECHNOLOGIES IN MEDICINE, BIOLOGY, PHARMACOLOGY AND ECOLOGY. Institute of information technology, 2021. http://dx.doi.org/10.47501/978-5-6044060-1-4.49.

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In this work, we studied the mechanisms of oxidative damage to DNA molecules isolated from whole blood of healthy donors and patients with epigenetic disease (epidermolysis bullosa) when exposed to an alternating magnetic field of low frequency in vitro, associated with the formation of reactive oxygen species.
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Angiolillo, Paul J., and Jane M. Vanderkooi. "Products of Excited State Molecules: Evidence for Hydrogen Atom Generation Within a Protein." In Biomedical Optical Spectroscopy and Diagnostics. Washington, D.C.: Optica Publishing Group, 2006. http://dx.doi.org/10.1364/bosd.1996.dr6.

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The UV photolysis of the aromatic amino acid, tryptophan (Trp), in the Ca2+ binding protein, cod parvalbumin, Type III, was studied using electron paramagnetic resonance (EPR) spectroscopy in the temperature range 4-80 K. For the Ca2+-bound protein, irradiation with UV light (250-400 nm) resulted in the generation of atomic hydrogen with a hyperfine splitting of 50.8 mT, whereas in the Ca2+-free form, where the Trp is exposed to solvent, the trapped atomic hydrogen was not in evidence. This is the first report of H atom generation in a protein, and it is suggested that the highly reactive free radical species may be involved in the many reactions that Trp is known to undergo.
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Oyinbo, Sunday Temitope, Tien-Chien Jen, Patrick Ehi Imoisili, and Peter Ozaveshe Oviroh. "An Atomic-Scale Investigation of the Temperature Influence on the Reactivity of Alkaline Water Electrolysis on an Optimized Nickel-Iron Catalyst Surface for the Hydrogen Generation." In ASME 2021 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2021. http://dx.doi.org/10.1115/imece2021-68795.

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Abstract The temperature influence on the reactivity of alkaline potassium hydroxide (KOH) solution on a heterometallic NiFe surface was investigated with the aid of ReaxFF potential is performed using reactive molecular dynamics (RMD) simulations, with a particular focus on H2 generation. In this study, the hydrogen generation in the presence of Ni-doped with transition metals such as Fe in the temperature range 500–1500 K through steam water electrolysis was investigated. The composition of the surface was systematically altered by the integration of the second metal (Fe) into the monometallic (Ni) surfaces. A series of well-dispersed and uniform NiFe heterometallic nanocrystals with a 50 % surface ratio were successfully prepared by size control as model catalysts. Systematic electrochemical assessments found that the reactivity of the alkaline hydrogen evolution reaction was strongly dependent on the temperature increase to achieve optimum efficiency. Hydrogen molecules are also the most formed species at all temperature. The alloy catalyst efficiency in H2 generation rate increases with temperature. Hence, this study highlights the significance of temperature in the process of steam-water electrolysis, an important step towards successful H2 formation as a clean energy source.
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Reports on the topic "Reactive molecules"

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Kanner, Joseph, Mark Richards, Ron Kohen, and Reed Jess. Improvement of quality and nutritional value of muscle foods. United States Department of Agriculture, December 2008. http://dx.doi.org/10.32747/2008.7591735.bard.

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Food is an essential to our existence but under certain conditions it could become the origin to the accumulative health damages. Technological processes as heating, chopping, mincing, grounding, promote the lipid oxidation process in muscle tissues and meat foodstuffs. Lipid oxidation occurred rapidly in turkey muscle, intermediate in duck, and slowest in chicken during frozen storage. Depletion of tocopherol during frozen storage was more rapid in turkey and duck compared to chicken. These processes developed from lipid peroxides produce many cytotoxic compounds including malondialdehyde (MDA). The muscle tissue is further oxidized in stomach conditions producing additional cytotoxic compounds. Oxidized lipids that are formed during digestion of a meal possess the potential to promote reactions that incur vascular diseases. A grape seed extract (1% of the meat weight) and butylated hydroxytoluene (0.2% of the lipid weight) were each effective at preventing formation of lipid oxidation products for 3 hours during co-incubation with cooked turkey meat in simulated gastric fluid (SGF). Polyphenols in the human diet, as an integral part of the meal prevent the generation and absorption of cytotoxic compounds and the destruction of essential nutrients, eg. antioxidants vitamins during the meal. Polyphenols act as antioxidants in the gastrointestinal tract; they scavenge free radicals and may interact with reactive carbonyls, enzymes and proteins. These all reactions results in decreasing the absorption of reactive carbonyls and possible other cytotoxic compounds into the plasma. Consumptions of diet high in fat and red meat are contributory risk factors partly due to an increase production of cytotoxic oxidized lipid products eg. MDA. However, the simultaneously consumption of polyphenols rich foods reduce these factors. Locating the biological site of action of polyphenols in the in the gastrointestinal tract may explain the paradox between the protective effect of a highly polyphenols rich diet and the low bioavailability of these molecules in human plasma. It may also explain the "French paradox" and the beneficial effect of Mediterranean and Japanese diets, in which food products with high antioxidants content such as polyphenols are consumed during the meal.
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Stuart, Steven J. Accelerated Molecular Dynamics Simulations of Reactive Hydrocarbon Systems. Office of Scientific and Technical Information (OSTI), February 2014. http://dx.doi.org/10.2172/1121263.

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THOMPSON, AIDAN P. Molecular Simulation of Reacting Systems. Office of Scientific and Technical Information (OSTI), March 2002. http://dx.doi.org/10.2172/793349.

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Hakamata, Tomoya, Kohei Shimamura, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta. SELF-HEALING NANOMATERIALS: MULTIMILLION-ATOM REACTIVE MOLECULAR DYNAMICS SIMULATIONS. Office of Scientific and Technical Information (OSTI), October 2017. http://dx.doi.org/10.2172/1238777.

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Chang, Yan-Tyng. Potential energy surfaces and reaction dynamics of polyatomic molecules. Office of Scientific and Technical Information (OSTI), November 1991. http://dx.doi.org/10.2172/5926228.

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Chang, Yan-Tyng. Potential energy surfaces and reaction dynamics of polyatomic molecules. Office of Scientific and Technical Information (OSTI), November 1991. http://dx.doi.org/10.2172/10124759.

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Hou, Hongtao. The reaction dynamics of alkali dimer molecules and electronically excited alkali atoms with simple molecules. Office of Scientific and Technical Information (OSTI), December 1995. http://dx.doi.org/10.2172/206522.

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Longfellow, C. A. Reaction mechanism studies of unsaturated molecules using photofragment translational spectroscopy. Office of Scientific and Technical Information (OSTI), May 1996. http://dx.doi.org/10.2172/266645.

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Marmorstein, Ronen. Structure-Based Design of Molecules to Reactivate Tumor Derived p53 Mutations. Fort Belvoir, VA: Defense Technical Information Center, June 2005. http://dx.doi.org/10.21236/ada437665.

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Jackson, Bret. Theory of the reaction dynamics of small molecules on metal surfaces. Office of Scientific and Technical Information (OSTI), September 2016. http://dx.doi.org/10.2172/1323138.

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