Bibliografias temáticas / Molecule

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Literatura científica selecionada sobre o tema "Molecule"

Autor: Grafiati

Publicado: 4 de junho de 2021

Última modificação: 7 de setembro de 2023

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Artigos de revistas sobre o assunto "Molecule"

Vimala, G., J. Haribabu, S. Srividya, R. Karvembu e A. SubbiahPandi. "Crystal structure ofN-[(4-ethoxyphenyl)carbamothioyl]cyclohexanecarboxamide". Acta Crystallographica Section E Crystallographic Communications 71, n.º 11 (7 de outubro de 2015): o820—o821. http://dx.doi.org/10.1107/s205698901501806x.

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The asymmetric unit of the title compound, C16H22N2O2S, contains two crystallographically independent molecules (AandB). In moleculeA, the cyclohexane ring is disordered over two orientations [occupancy ratio 0.841 (10):0.159 (10)]. In each molecule, the central carbonyl thiourea unit is nearly planar (r.m.s. deviations for all non-H atoms of 0.034 Å in moleculeAand 0.094 Å in moleculeB). In both molecules, the cyclohexane ring adopts a chair conformation. The mean plane of the cyclohexane ring makes dihedral angles of 35.8 (4) (moleculeA) and 20.7 (3)° (moleculeB) with that of the benzene ring. Each molecule features an intramolecular N—H...O hydrogen bond, which closes anS(6) ring motif. In the crystal, molecules are linkedviapairs of weak N—H...S interactions, forming inversion dimers with anR22(8) ring motif for both molecules. The crystal structure also features weak C—H...π ring interactions.

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Qachchachi, Fatima-Zahrae, Youssef Kandri Rodi, El Mokhtar Essassi, Michael Bodensteiner e Lahcen El Ammari. "3-(2,3-Dioxoindolin-1-yl)propanenitrile". Acta Crystallographica Section E Structure Reports Online 70, n.º 3 (26 de fevereiro de 2014): o361—o362. http://dx.doi.org/10.1107/s1600536814003985.

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The asymmetric unit of the title compound, C11H8N2O2, contains two independent molecules (AandB). Each molecule is build up from fused five- and six-membered rings with the former linked to a cyanoethyl group. The indoline ring and two carbonyl O atoms of each molecule are nearly coplanar, with the largest deviations from the mean planes being 0.0198 (9) (moleculeA) and 0.0902 (9) Å (moleculeB), each by a carbonyl O atom. The fused ring system is nearly perpendicular to the mean plane passing through the cyanoethyl chains, as indicated by the dihedral angles between them of 69.72 (9) (moleculeA) and 69.15 (9)° (moleculeB). In the crystal, molecules are linked by C—H...O and π–π [intercentroid distance between inversion-related indoline (A) rings = 3.6804 (7) Å] interactions into a double layer that stacks along thea-axis direction.

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Gregory, Philip D., Jacob A. Blackmore, Frye Matthew D, Luke M. Fernley, Sarah L. Bromley, Jeremy M. Hutson e Simon L. Cornish. "Molecule–molecule and atom–molecule collisions with ultracold RbCs molecules". New Journal of Physics 23, n.º 12 (1 de dezembro de 2021): 125004. http://dx.doi.org/10.1088/1367-2630/ac3c63.

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Abstract Understanding ultracold collisions involving molecules is of fundamental importance for current experiments, where inelastic collisions typically limit the lifetime of molecular ensembles in optical traps. Here we present a broad study of optically trapped ultracold RbCs molecules in collisions with one another, in reactive collisions with Rb atoms, and in nonreactive collisions with Cs atoms. For experiments with RbCs alone, we show that by modulating the intensity of the optical trap, such that the molecules spend 75% of each modulation cycle in the dark, we partially suppress collisional loss of the molecules. This is evidence for optical excitation of molecule pairs mediated via sticky collisions. We find that the suppression is less effective for molecules not prepared in the spin-stretched hyperfine ground state. This may be due either to longer lifetimes for complexes in the dark or to laser-free decay pathways. For atom–molecule mixtures, RbCs + Rb and RbCs + Cs, we demonstrate that the rate of collisional loss of molecules scales linearly with the density of atoms. This indicates that, in both cases, the loss of molecules is rate-limited by two-body atom–molecule processes. For both mixtures, we measure loss rates that are below the thermally averaged universal limit.

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Tao, Feng. "Nanoscale surface chemistry in self- and directed-assembly of organic molecules on solid surfaces and synthesis of nanostructured organic architectures". Pure and Applied Chemistry 80, n.º 1 (1 de janeiro de 2008): 45–57. http://dx.doi.org/10.1351/pac200880010045.

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This article briefly reviews the interplay of weak noncovalent interactions involved in the formation of self-assembled monolayers of organic molecules and the strong chemical binding in directed-assembly of organic molecules on solid surfaces. For a self-assembled monolayer, each molecule involves at least three categories of weak interactions, including molecule-substrate interactions, molecule-molecule interactions in a lamella, and molecule-molecule interactions between two adjacent lamellae. Basically, molecule-substrate interactions play a major role in determining molecular configuration. Molecule-molecule interactions, particularly the interactions of molecular ending functional groups between two adjacent lamellae, such as hydrogen bonds, play a dominant role in determining the molecular packing pattern in a monolayer. These weak interactions may induce or influence molecular chirality. This understanding at the atomic scale allows us to design 2D nanostructured organic materials via precisely manipulating these weak noncovalent interactions. Compared to the self-assembled monolayer formed via weak noncovalent interactions, the structure of directed-assembled monolayer/multilayers formed through strong chemical bonds is significantly dependent on the geometric arrangement and reactivity of active sites on the solid surface. In contrast to the significant role of weak intermolecular interactions in determining molecular packing in a self-assembled monolayer, strong chemical binding between molecules and reactive sites of a substrate plays a major role in determining the molecular packing pattern in a directed-assembly monolayer. Controllable chemical attachment between organic functional groups and reactive sites of the solid surface is crucial for the formation of a highly oriented organic monolayer and the following multilayer.

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Fan, Yang, Yingce Xia, Jinhua Zhu, Lijun Wu, Shufang Xie e Tao Qin. "Back translation for molecule generation". Bioinformatics 38, n.º 5 (7 de dezembro de 2021): 1244–51. http://dx.doi.org/10.1093/bioinformatics/btab817.

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Abstract Motivation Molecule generation, which is to generate new molecules, is an important problem in bioinformatics. Typical tasks include generating molecules with given properties, molecular property improvement (i.e. improving specific properties of an input molecule), retrosynthesis (i.e. predicting the molecules that can be used to synthesize a target molecule), etc. Recently, deep-learning-based methods received more attention for molecule generation. The labeled data of bioinformatics is usually costly to obtain, but there are millions of unlabeled molecules. Inspired by the success of sequence generation in natural language processing with unlabeled data, we would like to explore an effective way of using unlabeled molecules for molecule generation. Results We propose a new method, back translation for molecule generation, which is a simple yet effective semisupervised method. Let X be the source domain, which is the collection of properties, the molecules to be optimized, etc. Let Y be the target domain which is the collection of molecules. In particular, given a main task which is about to learn a mapping from the source domain X to the target domain Y, we first train a reversed model g for the Y to X mapping. After that, we use g to back translate the unlabeled data in Y to X and obtain more synthetic data. Finally, we combine the synthetic data with the labeled data and train a model for the main task. We conduct experiments on molecular property improvement and retrosynthesis, and we achieve state-of-the-art results on four molecule generation tasks and one retrosynthesis benchmark, USPTO-50k. Availability and implementation Our code and data are available at https://github.com/fyabc/BT4MolGen. Supplementary information Supplementary data are available at Bioinformatics online.

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Petrov, Victor, e Marta Avilova. "Theoretical Investigations of the Interaction of Gaseous Pollutants Molecules with the Polyacrylonitrile Surface". Chemosensors 6, n.º 3 (13 de setembro de 2018): 39. http://dx.doi.org/10.3390/chemosensors6030039.

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This work presents theoretical studies of the interaction of molecules of several gaseous pollutants with polyacrylonitrile (PAN) surface in the presence of a water and/or oxygen molecule. For this purpose, a PAN cluster model has been proposed by the methods of quantum chemical calculations and molecular modeling. The energy-favorable positions, in which the gas molecules are located relative to the surface of the PAN cluster, are determined and the thermodynamic and the following geometric parameters of the systems are calculated: “PAN cluster − oxygen molecule”, “PAN cluster − oxygen molecule − gas molecule”, “PAN cluster − water molecule − molecule of oxygen”, and “PAN cluster − a molecule of water − an oxygen molecule − a gas molecule”. It is concluded that PAN in atmospheric air in the presence of oxygen molecules is sensitive to carbon oxide (IV), sulfur (IV) oxide, chlorine, hydrogen sulfide and carbon oxide (II). In an anoxic environment, PAN films will show selective sensitivity to chlorine. The presence of water molecules in the investigated air should not affect the gas sensitivity of PAN films.

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Zhao, Jian-Ping, Rui-Qin Liu, Zhi-Hao Jiang e Sheng-Di Bai. "Crystal structure ofN′-(2,6-dimethylphenyl)benzenecarboximidamide tetrahydrofuran monosolvate". Acta Crystallographica Section E Crystallographic Communications 71, n.º 1 (1 de janeiro de 2015): o28—o29. http://dx.doi.org/10.1107/s2056989014026255.

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The asymmetric unit of the title compound, C15H16N2·C4H8O, contains two amidine molecules (AandB) with slightly different conformations and two tetrahydrofuran (THF) solvent molecules. In the amidine molecules, the dimethylphenyl ring and the NH2group lie to the same side of the N=C bond and the dihedral angles between the aromatic rings are 54.25 (7) (moleculeA) and 58.88 (6) ° (moleculeB). In the crystal, N—H...N hydrogen bonds link the amidine molecules into [100]C(4) chains of alternatingAandBmolecules. Both amidine molecules form an N—H...O hydrogen bond to an adjacent THF solvent molecule.

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Magrashi, Maryam Ali, e Elham Shafik Aazam. "The co-crystal 4,6-diacetylresorcinol–1-aminopyrene (2/1)". Acta Crystallographica Section E Crystallographic Communications 78, n.º 6 (31 de maio de 2022): 679–81. http://dx.doi.org/10.1107/s2056989022005588.

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The structure of the title molecular complex, C16H11N·2C10H10O4, at 150 K has been determined. The molecules form stacks consisting of aggregates with disordered 1-aminopyrene molecule surrounded by two 4,6-diacetylresorcinol molecules. Neighbouring stacks are linked by hydrogen bonds between the amine H atoms of the 1-aminopyrene molecule with the adjacent carbonyl oxygen atom of the 4,6-diacetylresorcinol molecule.

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Chia, Tze Shyang, e Ching Kheng Quah. "Temperature-induced phase transition of isonicotinamide-malonic acid (2/1) and supramolecular construct analysis of isonicotinamide structures". Zeitschrift für Kristallographie - Crystalline Materials 233, n.º 8 (26 de julho de 2018): 539–54. http://dx.doi.org/10.1515/zkri-2017-2109.

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Abstract The isonicotinamide-malonic acid (2/1) co-crystal salt (2IN·C3) exhibits a first-order displacive structural phase transition from low-temperature triclinic P1̅ crystal structure to high-temperature monoclinic C2/c crystal structure and vice versa at the transition temperatures of 298 (1) and 295 (1) K, respectively, as determined by variable-temperature SCXRD analysis and DSC measurements. The asymmetric unit of 2IN·C3 comprises three malonic acid molecules and six isonicotinamide molecules at the low-temperature phase, and this is reduced to a half-molecule of malonic acid and an isonicotinamide molecule in the high-temperature phase. The carboxyl and pyridinium H atoms are disordered at both phases. The observed phase transition near room temperature is triggered by the molecular displacement of the isonicotinamide molecule and the syn-anti conformational transformation of the malonic acid molecule with deviation angles of 10.4 and 11.7°, respectively, which induced an energy change of 19.1 kJ mol−1 in the molecular cluster comprising a central isonicotinamide molecule and eight neighboring molecules. However, the total interaction energy of the molecular cluster of a central malonic acid molecule and eight neighboring molecules does not change significantly upon the phase transition. The molecules of isonicotinamide structures except IN·IN+·triazole‒ form zero-dimensional finite arrays or one-dimensional chains as the primary supramolecular construct by carboxyl···pyridyl (−35.9 to −56.7 kJ mol−1) and carboxamide···carboxamide (−53.6 to −68.7 kJ mol−1) or carboxyl···carboxamide (−52.6 to −67.1 kJ mol−1) synthons.

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Avilova, Marta M., Ekaterina A. Mar'yeva, Olga V. Popova e Tat'yana G. Ivanova. "MOLECULAR MODELING OF ADSORPTION OF POLLUTANT GASES ON CADMIUM-CONTAINING POLYACRYLONITRILE". IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA 63, n.º 4 (16 de abril de 2020): 49–54. http://dx.doi.org/10.6060/ivkkt.20206304.6008.

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The paper presents theoretical studies of the adsorption of pollutant gases on the surface of cadmium-containing polyacrylonitrile (Cd-polyacrylonitrile) in the absence and presence of water molecules and oxygen molecules in the environment. The list of gases to which the Cd-polyacrylonitrile surface may have the highest sensitivity is determined. Nitrogen dioxide, methane, ammonia, sulfur oxide (II), hydrogen sulfide, ozone, carbon monoxide, carbon oxide (II), chlorine were chosen as pollutant gases. The following software packages are used for modeling: HyperChem, Gaussian 09, Сhemoffice 2010. Polyacrylonitrile macromolecule models were obtained from HyperChem, Gaussian 09, from which a pentamer macromolecule was chosen to produce a Cd-polyacrylonitrile cluster. Then, implementing the molecular mechanics method in Сhemoffice 2010, namely in the Chem3D subroutine, the Cd-polyacrylonitrile cluster model is constructed. Further, using the molecular modeling method, the following thermodynamic parameters were determined: «Cd-polyacrylonitrile cluster – gas molecule», «Cd-polyacrylonitrile cluster – oxygen molecule», «Cd-polyacrylonitrile cluster – water molecule», «Cd-polyacrylonitrile cluster – oxygen molecule gas molecule», «Cd-polyacrylonitrile cluster – water molecule – gas molecule». As a result of molecular modeling, it was established that Cd-polyacrylonitrile in the atmospheric air exhibits selective sensitivity to gaseous chlorine and carbon monoxide; in an oxygen-free environment – also to hydrogen sulfide. The results of molecular modeling confirm the previously obtained experimental data on the evaluation of the gas sensitivity of Cd-polyacrylonitrile and indicate the presence of van der Waals forces between the Cd-polyacrylonitrile and the adsorbed gas molecule. The presence or absence of water molecules in atmospheric air should not affect the change in the sensitivity of Cd-polyacrylonitrile to pollutant gases.

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Teses / dissertações sobre o assunto "Molecule"

Healey, Eleanor G. "Molecular mechanisms of Repulsive Guidance Molecule signalling". Thesis, University of Oxford, 2015. https://ora.ox.ac.uk/objects/uuid:3ba6699b-7919-47db-a58e-95970e5e8fcf.

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Repulsive Guidance Molecules (RGMs) control fundamental and diverse cellular processes including axon guidance, immune cell regulation and systemic iron metabolism. RGM dysfunction has been linked to diseases such as multiple sclerosis, cancer and the iron overload disorder juvenile hemochromatosis (JHH). RGMs signal by binding directly to the transmembrane receptor Neogenin (NEO1) to trigger cytoskeleton rearrangements and subsequent axon repulsion. Additionally, RGMs are important activators of the essential developmental Bone Morphogenetic Protein (BMP) signalling pathway. RGM-activated BMP signalling is crucial for the regulation of iron metabolism and mutations in RGMC cause JHH. This thesis outlines structural and functional studies of the molecular mechanisms of RGM signalling. In Chapter 3, an analysis of an RGMB-NEO1 crystal structure is presented. Combined with mutagenesis studies, analytical ultracentrifugation experiments and neurite outgrowth assays, this allowed a mechanism for RGM signalling through NEO1 to be proposed. RGM acts as a molecular staple, bringing together the juxtamembrane regions of two NEO1 receptors to activate downstream signalling. In Chapter 4, crystal structures of the N-terminal domains of all RGM family members in complex with the BMP2 ligand are presented. Together with biophysical and cellular assays these structures allowed an endocytosis-linked mechanism for RGM-activated BMP signalling to be proposed, which is dependent on the subcellular localisation of the BMP-receptors. The work outlined in both of these chapters also revealed a molecular rationale for the disease-causing mechanism of RGMC JHH-linked mutations. In Chapter 5, the crystal structure of the ternary BMP2-RGMBNEO1 complex is described along with super-resolution uorescence microscopy data demonstrating BMP-induced clustering of RGM-NEO1 complexes in the membrane. In summary, this work sheds light on the molecular mechanisms of RGM signalling through NEO1 and BMPs, and demonstrates for the first time that RGM forms a structural bridge between these two fundamental signalling pathways.

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Brooke, Carly. "Synthesis, characterisation and single molecule conductance measurements of organic molecules". Thesis, University of Liverpool, 2012. http://livrepository.liverpool.ac.uk/9397/.

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The use of single molecules to construct electronic devices is an exciting prospect, and one that has long provided a driving force for research in the area of molecular scale electronics. In order for this emerging field to advance a deep understanding of the fundamental mechanisms that govern electron conduction at the molecular level is imperative. Recent developments in areas such as scanning tunnelling microscopy, have facilitated the determination of the electrical properties of single molecules tethered between two metallic contacts. The analysis and potentially tailoring of structure-property relationships is hugely important and could lead to new and unforeseen applications for this emerging field. The work presented herein details two major studies. The first is an investigation of the transport properties of a series of analogous molecules, which consist of a single benzene ring sandwiched between two alkyl chains of varying length. Prior to the work in this thesis one such molecule, and various substituted analogues thereof, had shown behaviour similar to what would be expected of a molecular equivalent of a double tunnelling barrier. The data presented here demonstrates a remarkably low dependence of this system on molecular length; this result contradicts the behaviour expected of a coherent transport mechanism. Moreover, the study of the orbital energies and densities of these molecules provides further evidence of a mechanism of conduction that is very different to that previously suggested for this system. The second study centres around the investigation of the conductance behaviour of 4,4’-bipyridine and some substituted analogues thereof; this study is presented in two parts. The first details attempts to synthesise planar analogues of 4,4’-bipyridine, as well the synthesis and reactivity of novel substituted bipyridines. The second part reports conductance data, electrochemical studies and theoretical calculations of properties of these molecules. The data presented provides new information regarding the relationship between electronic structure and conductance behaviour in this type of system.

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Rajbanshi, Arbin. "Supramolecular interactions from small-molecule selectivity to molecular capsules". Diss., Manhattan, Kan. : Kansas State University, 2010. http://hdl.handle.net/2097/3879.

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Becker, Jan Martin. "A molecule-up approach to chiral molecular inorganic solids". Thesis, University of Warwick, 2008. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.495024.

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Chapter One gives an overview of molecular inorganic materials. The review focuses on areas such as metallo-organic frameworks (MOFs), organometallic Prussian Blue analogues and linear chain conductors in respect of their design. classification and potential applications. There is particular reference to the scope for the synthesis of chiral materials.

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Lowe, P. "Molecular de-wetting phenomena in adsorbed bio-molecule layers". Thesis, Cranfield University, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.269544.

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Rajagopal, Senthil Arun. "SINGLE MOLECULE ELECTRONICS AND NANOFABRICATION OF MOLECULAR ELECTRONIC DEVICES". Miami University / OhioLINK, 2006. http://rave.ohiolink.edu/etdc/view?acc_num=miami1155330219.

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Edman, Lars. "Single molecule dynamics /". Stockholm, 2000. http://diss.kib.ki.se/2000/91-628-4025-8/.

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Szumski, Douglas Stewart. "Single molecule spintronics". Thesis, University of Bristol, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.535471.

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Davies, Eva Melari. "Single molecule microscopy". Diss., Ludwig-Maximilians-Universität München, 2013. http://nbn-resolving.de/urn:nbn:de:bvb:19-173355.

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Kirstein, Johanna, Christophe Jung, Christian Hellriegel e Christoph Bräuchle. "Single molecule spectroscopy". Universitätsbibliothek Leipzig, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:15-qucosa-196553.

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Livros sobre o assunto "Molecule"

Uttamchandani, Mahesh, e Shao Q. Yao, eds. Small Molecule Microarrays. New York, NY: Springer New York, 2017. http://dx.doi.org/10.1007/978-1-4939-6584-7.

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Komatsuzaki, Tamiki, Masaru Kawakami, Satoshi Takahashi, Haw Yang e Robert J. Silbey, eds. Single-Molecule Biophysics. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2011. http://dx.doi.org/10.1002/9781118131374.

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Hołyńska, Małgorzata, ed. Single-Molecule Magnets. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2018. http://dx.doi.org/10.1002/9783527809929.

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Franklin, J. L., ed. Ion-Molecule Reactions. Boston, MA: Springer US, 1995. http://dx.doi.org/10.1007/978-1-4684-1938-2.

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Kiguchi, Manabu, ed. Single-Molecule Electronics. Singapore: Springer Singapore, 2016. http://dx.doi.org/10.1007/978-981-10-0724-8.

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Mashanov, Gregory I., e Christopher Batters, eds. Single Molecule Enzymology. Totowa, NJ: Humana Press, 2011. http://dx.doi.org/10.1007/978-1-61779-261-8.

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Peterman, Erwin J. G., e Gijs J. L. Wuite, eds. Single Molecule Analysis. Totowa, NJ: Humana Press, 2011. http://dx.doi.org/10.1007/978-1-61779-282-3.

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Uttamchandani, Mahesh, e Shao Q. Yao, eds. Small Molecule Microarrays. Totowa, NJ: Humana Press, 2010. http://dx.doi.org/10.1007/978-1-60761-845-4.

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Lukashov, Sergey, Alexander Petrov e Anatoly Pravilov. The Iodine Molecule. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-70072-4.

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Littman, Dan R., ed. The CD4 Molecule. Berlin, Heidelberg: Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/978-3-642-79798-9.

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Capítulos de livros sobre o assunto "Molecule"

Jaski, Brian E. "Molecule". In Developments in Cardiovascular Medicine, 95–98. Boston, MA: Springer US, 2000. http://dx.doi.org/10.1007/978-1-4615-4379-4_9.

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Gooch, Jan W. "Molecule". In Encyclopedic Dictionary of Polymers, 471. New York, NY: Springer New York, 2011. http://dx.doi.org/10.1007/978-1-4419-6247-8_7652.

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Gooch, Jan W. "Molecule". In Encyclopedic Dictionary of Polymers, 908. New York, NY: Springer New York, 2011. http://dx.doi.org/10.1007/978-1-4419-6247-8_14248.

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Pal, Sandeep, Peter Pogány e James Andrew Lumley. "Molecule Ideation Using Matched Molecular". In Artificial Intelligence in Drug Design, 503–21. New York, NY: Springer US, 2021. http://dx.doi.org/10.1007/978-1-0716-1787-8_23.

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Cleaves, Henderson James (Jim). "Organic Molecule". In Encyclopedia of Astrobiology, 1182–83. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/978-3-642-11274-4_1124.

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Irvine, William M. "Polar Molecule". In Encyclopedia of Astrobiology, 1305. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/978-3-642-11274-4_1247.

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Batsanov, Stepan S., e Andrei S. Batsanov. "“Small” Molecule". In Introduction to Structural Chemistry, 159–226. Dordrecht: Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-94-007-4771-5_3.

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Douglas, Nigel G. "Molecule Codes". In Millimetre and Submillimetre Wavelength Lasers, 255–62. Berlin, Heidelberg: Springer Berlin Heidelberg, 1989. http://dx.doi.org/10.1007/978-3-540-46095-4_10.

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Irvine, William M. "Apolar Molecule". In Encyclopedia of Astrobiology, 1. Berlin, Heidelberg: Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-642-27833-4_90-3.

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Cleaves, Henderson James. "Organic Molecule". In Encyclopedia of Astrobiology, 1789–90. Berlin, Heidelberg: Springer Berlin Heidelberg, 2015. http://dx.doi.org/10.1007/978-3-662-44185-5_1124.

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Trabalhos de conferências sobre o assunto "Molecule"

Rob, Mohammad A., e Frank C. Franceschetti. "Atmospheric Multi-Component Pollution Analysis Using CO2 Laser". In Laser Applications to Chemical Analysis. Washington, D.C.: Optica Publishing Group, 1992. http://dx.doi.org/10.1364/laca.1992.wc7.

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The laser spectroscopic techniques for detecting minor gaseous pollutants of the atmosphere have made rapid advances in the last few years. The most important optical process for detection of air pollutants is based on the extinction of radiation by molecular absorption. Each molecule absorbs light at a particular wavelength or a range of wavelengths, a characteristic of the molecule. Thus a measurement of absorption of light at the molecule's characteristic wavelength produces a mean of determining a particular molecule at the presence of other molecules. Problems can, and often arise from overlapping spectrums due to other molecules of the atmosphere. In this case, it is necessary to identify the molecules which cause these overlappings. In some cases, one might be interested in finding multiple pollutants of the atmosphere.

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Bao, Gang. "Single-Molecule Biomechanics: DNA and Protein Deformation". In ASME 2000 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2000. http://dx.doi.org/10.1115/imece2000-1918.

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Abstract With the advent of molecular biology and biophysics during the past decade, single-molecule biomechanics has emerged as a new field. Different techniques have been used to study the mechanical properties of DNA and protein molecules; various models have been developed to quantify the deformation of biomolecules under force. Here we review some of these advances, explore the connection between mechanics and biochemistry, and discuss the concepts, issues and challenges in developing molecular biomechanics.

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Rivera, Monica, Whasil Lee, Piotr E. Marszalek, Daniel G. Cole e Robert L. Clark. "Aligning Molecular Attachment Sites in Single Molecule Force Spectroscopy Measurements". In ASME 2008 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. ASMEDC, 2008. http://dx.doi.org/10.1115/detc2008-50019.

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In atomic force microscopy (AFM) -based single molecule force spectroscopy, it is assumed that the pulling angle is negligible and that the force applied to the molecule is equivalent to the force measured by the instrument. Although this assumption may hold for flexible, compact molecules, studies have shown that it may not be appropriate for fairly rigid molecules, where measured forces can be a fraction of the actual values experienced by the molecule. Previously, we have proposed a method to align a molecule’s substrate and cantilever attachment sites and tested it in a simulated environment. Here we continue our work and test the alignment program in an experimental environment. In this paper we demonstrate that circling-induced force fluctuations are the result of stretching and relaxing a tethered molecule and we present the results of an alignment trial. Combined, these preliminary results demonstrate the feasibility of the alignment program and are a promising step towards correcting pulling geometry errors in single molecule force spectroscopy studies.

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Hill, S. C., M. D. Barnes, W. B. Whitten e J. M. Ramsey. "Modeling Fluorescence Collection from Single Molecules in Liquid Microspheres". In Laser Applications to Chemical and Environmental Analysis. Washington, D.C.: Optica Publishing Group, 1996. http://dx.doi.org/10.1364/lacea.1996.lwd.7.

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Optimization of molecular detection efficiencies is of central importance in analytical applications involving single molecule detection.1 In addition to limitations imposed on the fraction of molecules which can be detected by the average signal-to-noise ratio, experimental factors such as excitation inhomogeneity and molecular diffusion conspire to further limit "molecular detectability." Recent single molecule detection experiments in microdroplets suggest that such experimental limitations can be significantly reduced primarily because the molecule cannot diffuse away from the excitation volume. However, unlike fluorescence detection from bulk streams where the fluorescence intensity is isotropic in space, the large refractive index change at the surface of microdroplets implies that the fluorescence intensity collected by a lens will be strongly dependent on the position of the molecule within the droplet. In addition, the same refractive index discontinuity at the droplet surface produces a complicated excitation intensity distribution within the droplet as a result of interference between refracted and totally-internally-reflected rays. Thus, issues such as whether molecules near the surface of the sphere can "hide" from the detector as a result of total internal reflection of emission near the droplet surface, or poor excitation efficiency due to the molecule being located in a "shadow" region of the droplet will have a potential effect on molecular detection efficiencies. These questions are nontrivial to address in a quantitative way. Here we discuss development of numerical tools for modeling the fluorescence collected from a single molecule within a microdroplet as a function of position, orientation, and detection geometry based on the semiclassical electrodynamics formalism developed by Chew2 for light scattering in dielectric microspheres. In addition we also examine effects of excitation inhomogeneity within the sphere, molecular diffusion, and transition rate modification in order to obtain a realistic model of molecular detection efficiencies in microdroplets.

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Rivera, Monica, Changhong Ke, Piotr E. Marszalek, Daniel G. Cole e Robert L. Clark. "A Method to Correct Pulling Geometry Induced Errors in Single Molecule Force Spectroscopy Measurements". In ASME 2007 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. ASMEDC, 2007. http://dx.doi.org/10.1115/detc2007-35430.

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In AFM-based single molecule force spectroscopy, it is assumed that the pulling angle is negligible and that the force applied to the molecule is equivalent to the force measured by the instrument. Although this assumption may hold for flexible, compact molecules, studies have shown that it may not be appropriate for fairly rigid molecules, where measured forces can be a fraction of the actual values experienced by the molecule. Because the pulling geometry can substantially influence the values measured by the AFM, we investigate a method to minimize the pulling angle prior to conducting a pulling experiment. The method presented herein uses small circular movements to locate the molecule’s substrate attachment site and reposition the cantilever. By using data gathered from a previous study, we were able to repeatedly align a molecule’s attachment sites via simulation of the program, thereby demonstrating the effectiveness of the alignment method.

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DREWSEN, M. "COLD MOLECULAR IONS: SINGLE MOLECULE STUDIES". In Proceedings of the XXI International Conference on Atomic Physics. WORLD SCIENTIFIC, 2009. http://dx.doi.org/10.1142/9789814273008_0031.

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Lermer, N., M. D. Barnes, C.-Y. Kung, W. B. Whitten e J. M. Ramsey. "High-Speed Single Molecule Detection in Microdroplet Streams". In Laser Applications to Chemical and Environmental Analysis. Washington, D.C.: Optica Publishing Group, 1996. http://dx.doi.org/10.1364/lacea.1996.lwb.7.

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The detection of individual fluorescent molecules in liquids has been of great interest in recent years. Various fluorescence-based techniques shown to provide single molecule sensitivities include confocal microscopy [1], flow cell techniques [2], and levitated microdroplets [3]. The application of the microdroplet technique to single molecule detection offers many advantages. First, fluoresence decay rates and total fluoresence yield have been shown to be enhanced in glycerol microdroplets [4]. Additionally, the droplet confines the single fluorophore to a small volume thereby removing difficulties arising from diffusion of the fluorophore. Furthermore, the discrete detection unit of the droplet is ideally suited to the application of digital molecular detection for the analysis of ultradilute solutions [5]. Previous liquid microdroplet work has exhibited single molecule detection with signal-to-noise ratios in the range of 10-40 [3]. In our previous work, an electrodynamic trap was employed to trap glycerol microdroplets for a period much longer than the average photochemical lifetime, thus obtaining the maximum possible signal from the analyte. However, the application of digital molecular analysis to real systems requires tens of thousands of droplet measurements [5]; the time required to trap (and to size) the droplet in a levitated system prohibits its application in a high-speed molecular counting technique. In addition, many biological applications of single molecule fluorescence detection require aqueous samples. The present work discusses the development of an instrument designed to permit single molecule detection in water microdroplets at count rates in the range of 10 - 1000 Hz.

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Xie, Jian-Fei, e Bing-Yang Cao. "Molecular Dynamics Study on Fluid Flow in Nanochannels With Permeable Walls". In ASME 2016 5th International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/mnhmt2016-6421.

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This paper presents the fluid flow in nanochannels with permeable walls using the molecular dynamics (MD) simulations. A three-dimensional Couette flow has been carried out to investigate the effect of the permeable surface on the fluid density distributions and the slip velocity. The ordering layer of molecules is constructed near the smooth surface but it was destroyed by the permeable ones resulting in the density drop in porous wall. The fluid density in porous wall is large under strong fluid-structure interaction (FSI) and it is decreased under weak FSI. The negative slip is observed for fluid flow past solid walls under strong FSI, no-slip under medium FSI and positive slip under weak FSI whatever it is smooth or porous. Moreover, the largest slip velocity and slip length occur on the smooth surface of solid wall. As predicted by Maxwell theory, the molecule is bounced back when it impinges on the smooth surface. The molecules, however, can reside in porous wall by replacing the molecules that are trapped in the pores. Moreover, the molecule can escape from the pore and enter the channel becoming a free molecule. After travelling for a period time in the channel, the molecule can enter the pore again. During the molecular movement, the momentum exchange has been implemented not only between fluid molecules and wall but also between the fluid molecules themselves in the pore, and the multi-collision between fluid molecules takes place. The reduced slip velocity at the porous wall results in the larger friction coefficient compared to the smooth surface wall. The molecular boundary condition predicted by Maxwell theory on the smooth surface is no longer valid for flow past the permeable surface, and a novel boundary condition should be introduced.

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Sauer, M., K. H. Drexhage, K. T. Han, S. Nord e C. Zander. "Following the Dynamics of Single Oligonucleotide Molecules in Water". In Laser Applications to Chemical and Environmental Analysis. Washington, D.C.: Optica Publishing Group, 1998. http://dx.doi.org/10.1364/lacea.1998.lmc.14.

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The dynamic fluorescence characteristics of individual dye molecules in specific local environment are of particular interest for many biological applications.1,2 Furthermore, dye molecules that are influenced by the environment can act as molecular probes, i. e. they exhibit information about neighbouring groups and changes in the microenvironment. They also allow the direct observation of individual dynamic events such as conformational changes of a biological macromolecule if they are monitored on the single-molecule level. In addition, measurements on individual molecules are well suited for the study of complex systems in which it is not known whether all molecules exhibit the same characteristics or each molecule contributes with its individual characteristics to the observed behaviour.

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Yang, Xixi, Li Fu, Yafeng Deng, Yuansheng Liu, Dongsheng Cao e Xiangxiang Zeng. "GPMO: Gradient Perturbation-Based Contrastive Learning for Molecule Optimization". In Thirty-Second International Joint Conference on Artificial Intelligence {IJCAI-23}. California: International Joint Conferences on Artificial Intelligence Organization, 2023. http://dx.doi.org/10.24963/ijcai.2023/549.

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Optimizing molecules with desired properties is a crucial step in de novo drug design. While translation-based methods have achieved initial success, they continue to face the challenge of the “exposure bias” problem. The challenge of preventing the “exposure bias” problem of molecule optimization lies in the need for both positive and negative molecules of contrastive learning. That is because generating positive molecules through data augmentation requires domain-specific knowledge, and randomly sampled negative molecules are easily distinguished from the real molecules. Hence, in this work, we propose a molecule optimization method called GPMO, which leverages a gradient perturbation-based contrastive learning method to prevent the “exposure bias” problem in translation-based molecule optimization. With the assistance of positive and negative molecules, GPMO is able to effectively handle both real and artificial molecules. GPMO is a molecule optimization method that is conditioned on matched molecule pairs for drug discovery. Our empirical studies show that GPMO outperforms the state-of-the- art molecule optimization methods. Furthermore, the negative and positive perturbations improve the robustness of GPMO.

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Relatórios de organizações sobre o assunto "Molecule"

Wang, Chen, Konrad Thurmer e Norman Bartelt. The Evolution of Complex Surfaces Examined Molecule by Molecule. Office of Scientific and Technical Information (OSTI), outubro de 2021. http://dx.doi.org/10.2172/1855014.

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Ramirez-Serrano, Jamie, David W. Chandler, Kevin Strecker e Larry A. Rahn. Ultra-cold molecule production. Office of Scientific and Technical Information (OSTI), dezembro de 2005. http://dx.doi.org/10.2172/875983.

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Jeans, C., M. Thelen e A. Noy. Single Molecule Studies of Chromatin. Office of Scientific and Technical Information (OSTI), fevereiro de 2006. http://dx.doi.org/10.2172/877892.

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Lu, H. Peter. Single-Molecule Interfacial Electron Transfer. Office of Scientific and Technical Information (OSTI), novembro de 2017. http://dx.doi.org/10.2172/1410506.

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Ho, Wilson. Single-Molecule Interfacial Electron Transfer. Office of Scientific and Technical Information (OSTI), fevereiro de 2018. http://dx.doi.org/10.2172/1419408.

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Pang, Yuan-Ping. Novel Small-Molecule Antibacterial Agents. Fort Belvoir, VA: Defense Technical Information Center, julho de 2014. http://dx.doi.org/10.21236/ada612221.

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Farrar, James M. Low Energy Ion-Molecule Reactions. Office of Scientific and Technical Information (OSTI), maio de 2004. http://dx.doi.org/10.2172/823670.

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Castro, A., e E. B. Shera. Single-molecule electrophoresis. Final report. Office of Scientific and Technical Information (OSTI), maio de 1996. http://dx.doi.org/10.2172/272560.

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Research, Gratis. Oxytocin: The Molecule of Love. Gratis Research, fevereiro de 2021. http://dx.doi.org/10.47496/gr.blog.010.

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The wide range of applications of oxytocin, the so-called “love hormone”, has garnered the attention of medical researchers to translate the findings into effective treatment strategies and might pave way for developing new therapeutic modalities.

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Baker, David. Protein Scaffolding for Small Molecule Catalysts. Office of Scientific and Technical Information (OSTI), setembro de 2014. http://dx.doi.org/10.2172/1178934.

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