Relevant bibliographies by topics / Surface Site Interaction Points (SSIP)

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  2. Dissertations / Theses

Academic literature on the topic 'Surface Site Interaction Points (SSIP)'

Author: Grafiati
Published: 4 June 2021
Last updated: 12 February 2022

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Journal articles on the topic "Surface Site Interaction Points (SSIP)"

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Oliver, Antoni, Christopher A. Hunter, Rafel Prohens, and Josep Lluis Rosselló. "An improved methodology to compute surface site interaction points using high density molecular electrostatic potential surfaces." Journal of Computational Chemistry 39, no. 28 (2018): 2371–77. http://dx.doi.org/10.1002/jcc.25574.

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Prohens, Rafel, and Christopher A. Hunter. "Computational screens can speed up the discovery of pharmaceutical cocrystals." ADMET and DMPK 6, no. 4 (2018): 284–87. http://dx.doi.org/10.5599/admet.641.

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The calculation of Surface Site Interaction Points for cocrystal computational screens in combination with efficient experimental cocrystallization techniques has been applied successfully to several drug compounds. The basics of this combined approach are briefly reviewed in this communication.
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Nosenko, Vladimir, Aleksandr Fetisov, Sergey Nosenko, and Valeria Puzyrkova. "Morphology and Chemical Composition of Silicon Carbide Surface in Interaction with Titanium Alloy under Micro-Scratching Conditions." MATEC Web of Conferences 329 (2020): 02010. http://dx.doi.org/10.1051/matecconf/202032902010.

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The article describes features of the wear site morphology formation during micro-scratching of a titanium alloy by a silicon carbide crystal in comparison with a corundum crystal. The initial shape of the crystal top and the rate of micro-scratching were assumed to be constant. No lubricating or cooling process media were used. External factors: micro-scratch depth and cutting path length. The chemical composition of wear sites was studied using micro-x-ray spectral analysis. The content of chemical elements in the surface layer of silicon carbide and adhered metal was studied at separate poi
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Ge, Gang, and Jian Min Liu. "Effects of Adjacent Ground Treatment on Site Seismic Response." Applied Mechanics and Materials 90-93 (September 2011): 1576–80. http://dx.doi.org/10.4028/www.scientific.net/amm.90-93.1576.

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The effect of adjacent soil improvement on ground motion is studied using finite element method, when seismic wave is introduced from the single layer on bedrock. The influence of ground motion on soil reinforcement is analyzed; the impacts of the reinforcement zone width, depth, elastic modulus, and the soil improvement interval on response of the ground motion are also investigated. Study shows: for the same site, when the distance between two adjacent foundation consolidation interval is less than 3 to 4 times the width of the reinforcement area, the interaction acceleration response amplit
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Harman, Christine, Lilin Zhong, Li Ma, et al. "A View of the E2-CD81 Interface at the Binding Site of a Neutralizing Antibody against Hepatitis C Virus." Journal of Virology 89, no. 1 (2014): 492–501. http://dx.doi.org/10.1128/jvi.01661-14.

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ABSTRACTHepatitis C virus (HCV) glycoprotein E2 is considered a major target for generating neutralizing antibodies against HCV, primarily due to its role of engaging host entry factors, such as CD81, a key cell surface protein associated with HCV entry. Based on a series of biochemical analyses in combination with molecular docking, we present a description of a potential binding interface formed between the E2 protein and CD81. The virus side of this interface includes a hydrophobic helix motif comprised of residues W437LAGLF442, which encompasses the binding site of a neutralizing monoclona
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Pandey, Vishnudatt, Gargi Tiwari, and Rajendra Prasad Ojha. "A Comparative Study of Binding of Different Drugs on gp120: Insight from Molecular Dynamics Simulation Study." Oriental Journal of Chemistry 34, no. 6 (2018): 2954–62. http://dx.doi.org/10.13005/ojc/340635.

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HIV-I cellular infection triggered by CD4 receptor protein and viral envelop glycoprotein gp120 binding event. CD4:gp120 surface is directed by the contact points of a hydrophobic gp120 cavity capped by Phe43CD4 and ionic bonds residues Arg59CD4 and Asp368gp120. The binding sites originated by gp120 and CD4 interaction leads to the entry of HIV-I into the host membrane, where, gp120 and a CD4 binding site becomes the main mark for plenty of drug uncovering program. Here, we took the crystal structure of small-molecule of gp120 in a complex that concurrently pursues both of the hotspots of gp12
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Wu, X. R., and T. T. Sun. "Molecular cloning of a 47 kDa tissue-specific and differentiation-dependent urothelial cell surface glycoprotein." Journal of Cell Science 106, no. 1 (1993): 31–43. http://dx.doi.org/10.1242/jcs.106.1.31.

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Despite the fact that bladder epithelium has many interesting biological features and is a frequent site of carcinoma formation, relatively little is known about its biochemical differentiation. We have shown recently that a 47 kDa glycoprotein, uroplakin III (UPIII), in conjunction with uroplakins I (27 kDa) and II (15 kDa), forms the asymmetric unit membrane (AUM)--a highly specialized biomembrane characteristic of the apical surface of bladder epithelium. Deglycosylation and cDNA sequencing revealed that UPIII contains up to 20 kDa of N-linked sugars attached to a core protein of 28.9 kDa.
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Aray, Yosslen, and Jesús Rodríguez. "Study of NO and CO dissociation on the (100) Cu surface using density functional theory and the topological analysis of the electronic density and its Laplacian." Canadian Journal of Chemistry 74, no. 6 (1996): 1014–20. http://dx.doi.org/10.1139/v96-114.

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Molecular orbital ab initio Hartree–Fock, post-Hartree–Fock at the MP2 and QCISD levels, and density functional theory calculations of the dipole moment, the topology of the electronic density, ρ(r), and its Laplacian, [Formula: see text], for CO and NO molecules are reported. The results obtained confirm that density functional methods provide remarkably good electronic properties and a good description of the topology of ρ(r) and [Formula: see text]. The Becke exchange functional with the correlation functional of Lee, Yang, and Parr was used to calculate the electronic density of the (100)
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9

Zeigler, K. E., P. Hogan, C. Hughes, and A. Kurota. "Native American lithic procurement along the international border in the boot heel region of southwestern New Mexico." Solid Earth 2, no. 1 (2011): 75–93. http://dx.doi.org/10.5194/se-2-75-2011.

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Abstract. Multidisciplinary field projects can be very useful to a more fundamental understanding of the world around us, though these projects are not as common as they should be. In particular, the combination of archeology and geology combines our understanding of human behavior and human use of the landscape with an intimate knowledge of geologic processes and the materials available for human use in order to gain a broader understanding of human-Earth interaction. Here we present data from a cross-disciplinary project that uses a common dataset, archeological artifacts, to explore the ant
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Didier, Andrea, Richard Dietrich, Stephanie Gruber, et al. "Monoclonal Antibodies Neutralize Bacillus cereus Nhe Enterotoxin by Inhibiting Ordered Binding of Its Three Exoprotein Components." Infection and Immunity 80, no. 2 (2011): 832–38. http://dx.doi.org/10.1128/iai.05681-11.

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ABSTRACTThe Nhe enterotoxin fromBacillus cereusis known to induce cytotoxicity on Vero and CaCo-2 cells by ordered binding of its single components NheA, NheB, and NheC. This study aimed to elucidate functional sites on NheB by identifying the epitopes of the neutralizing monoclonal antibodies 1E11 and 2B11. The binding regions of both antibodies were determined by using recombinant NheB fragments and synthetic peptides. The antigenic site of antibody 1E11 was located within the amino acids 321 to 341 of NheB, whereas reactivity of antibody 2B11 was dependent on the presence of amino acids 122
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Dissertations / Theses on the topic "Surface Site Interaction Points (SSIP)"

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Oliver, Gelabert Antoni. "Desarrollo y aceleración hardware de metodologías de descripción y comparación de compuestos orgánicos." Doctoral thesis, Universitat de les Illes Balears, 2018. http://hdl.handle.net/10803/462902.

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Introducción El acelerado ritmo al que se genera y crece la información en la sociedad actual y la posible llegada de la tecnología de transistor a sus límites de tamaño exige la puesta en marcha de soluciones para el procesado eficiente de datos en campos específicos de aplicación. Contenido Esta tesis doctoral de carácter transdisciplinar a medio camino entre la ingeniería electrónica y la química computacional presenta soluciones optimizadas en hardware y en software para la construcción y el procesado eficiente de bases de datos moleculares. En primer lugar se propone y se estudia el
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Journal articles
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