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Journal articles on the topic 'Weakly Bound Molecules/Complexes - Computational Study'

Author: Grafiati

Published: 7 September 2023

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1

Garcia Guerrero, Estefania, Jose Antonio Pérez Simon, Luis Ignacio Sánchez Abarca, Irene Diaz Moreno, Miguel Angel De la rosa, and Antonio Diaz Quintana. "Molecular Dynamics As a Computational Tool to Study the Immune Reactivity: Identification of Conformational Changes in the Major Histocompatibility Complex." Blood 124, no. 21 (2014): 2735. http://dx.doi.org/10.1182/blood.v124.21.2735.2735.

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Abstract Introduction: The generation of the immune response requires the recognition of peptides presented by the major histocompatibility complex (MHC) through the T cell receptor (TCR). In the hematopoietic transplantation context, T cells (LT) from the donor recognize foreign MHC or own MHC bound to foreign peptides (pMHC), generating an alloimmune response. Currently, the molecular mechanisms of LT alloimmune activation are unknown. In order to analyze the molecular interactions between peptides, MHC and TCR, we have implemented Molecular Dynamics techniques. We have compared immunologica

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Grabowsky, Simon, Allan H. White, Peter C. Healy, et al. "Solid-State NMR, X-Ray Diffraction, and Theoretical Studies of Neutral Mononuclear Molecular Bis(triphenylphosphine)silver(I) Mono-Carboxylate and -Nitrate Systems." Australian Journal of Chemistry 73, no. 6 (2020): 556. http://dx.doi.org/10.1071/ch19616.

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Neutral mononuclear molecular silver(i) carboxylate complexes of the form [(Ph3P)2Ag(O2XY)] with O2XY=O2CCH2Ph, O2CCHPh2, O2CC(CH3)3, O2CCH2C(CH3)3, and O2CCF3 (compounds 1–4 and 5β) have been investigated in the solid state using single-crystal X-ray structure determinations, 1D 31P CPMAS NMR and 2D 31P–31P CPCOSY NMR measurements, and ab initio computational modelling. The results show that these complexes contain P2AgO2 molecular cores with four-coordinate silver in which the carboxylate ligands are weakly bound to the silver atoms via the two oxygen atoms giving rise to unsymmetrical chela

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3

Krupa, Justyna, Maria Wierzejewska, and Jan Lundell. "Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen." Molecules 27, no. 2 (2022): 495. http://dx.doi.org/10.3390/molecules27020495.

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Weak complexes of isocyanic acid (HNCO) with nitrogen were studied computationally employing MP2, B2PLYPD3 and B3LYPD3 methods and experimentally by FTIR matrix isolation technique. The results show that HNCO interacts specifically with N2. For the 1:1 stoichiometry, three stable minima were located on the potential energy surface. The most stable of them involves a weak, almost linear hydrogen bond from the NH group of the acid molecule to nitrogen molecule lone pair. Two other structures are bound by van der Waals interactions of N⋯N and C⋯N types. The 1:2 and 2:1 HNCO complexes with nitroge

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4

Keefe, C. Dale, and Zuzana Istvankova. "Computational study of proper and improper hydrogen bonding in methanol complexes." Canadian Journal of Chemistry 89, no. 1 (2011): 34–46. http://dx.doi.org/10.1139/v10-155.

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The bulk properties of alcohols, like those of aqueous solutions, are governed mostly by hydrogen bonding; however, in contrast with water molecules, the chemical structure of a simple alcohol such as methanol offers an opportunity to explore the effects of both proper and improper hydrogen bonding on a single hydrogen donor. The presence of the hydroxyl group generally gives rise to a strong proper hydrogen bond, while the methyl group of methanol is likely involved in the weaker improper hydrogen bond, among other weak non-covalent interactions. The effects of the two types of hydrogen bonds

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Jimenez-Fabian, Issac, Abraham Jalbout, and Abderahim Boutalib. "Conformational study on the structures and energies of the weakly bound complexes of AlCl3 with diatomic molecules." Open Chemistry 5, no. 4 (2007): 1007–18. http://dx.doi.org/10.2478/s11532-007-0046-4.

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AbstractIn this work we present the results of high level ab initio calculations on weakly bound complexes of aluminium trichloride and hydrogen halides, HX, halogens, X2 and diatomic interhalogens, XY (where X, Y = F, Cl, Br). Based upon these calculations we have predicted that all structures in the staggered conformation (except for Cl3AlFH and Cl3AlClH) are stable minima while those in the eclipsed configurations are transition state structures. In the XH complexes the strength of interaction with the Cl3Al group is FH &gt; ClH &gt; BrH. In the case of X2 species it is Br2 &gt;

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Jimenez-Fabian, Isaac, Abraham Jalbout, and Abderahim Boutalib. "Conformational study on the structures and energies of the weakly bound complexes of AlCl3 with diatomic molecules." Open Chemistry 6, no. 1 (2008): 133. http://dx.doi.org/10.2478/s11532-007-0057-1.

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7

Ritschel, Thomas, Lutz Zülicke, and Philip J. Kuntz. "Cationic Van-der-Waals Complexes: Theoretical Study of Ar2H+ Structure and Stability." Zeitschrift für Physikalische Chemie 218, no. 4 (2004): 377–90. http://dx.doi.org/10.1524/zpch.218.4.377.29196.

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AbstractThe electronic and geometric structure, stability and molecular properties of the cationic van-der-Waals complex Ar2H+ in its ground electronic state are studied by means of two ab-initio quantum-chemical approaches: conventional configuration interaction (multi-reference and coupled-cluster methods) and a diatomics-in-molecules model with ab-initio input data. To ensure consistency between the two approaches, one and the same one-electron atomic basis set (aug-cc-pVTZ by Dunning) is employed in both. The topography of the ground-state potential-energy surface is examined with respect

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8

Kraevsky, Sergey V., Nikolay A. Barinov, Olga V. Morozova, Vladimir V. Palyulin, Alena V. Kremleva, and Dmitry V. Klinov. "Features of DNA–Montmorillonite Binding Visualized by Atomic Force Microscopy." International Journal of Molecular Sciences 24, no. 12 (2023): 9827. http://dx.doi.org/10.3390/ijms24129827.

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In the present work, complexes of DNA with nano-clay montmorillonite (Mt) were investigated by means of atomic force microscopy (AFM) under various conditions. In contrast to the integral methods of analysis of the sorption of DNA on clay, AFM allowed us to study this process at the molecular level in detail. DNA molecules in the deionized water were shown to form a 2D fiber network weakly bound to both Mt and mica. The binding sites are mostly along Mt edges. The addition of Mg2+ cations led to the separation of DNA fibers into separate molecules, which bound mainly to the edge joints of the

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Martinez, Arturo I. "Computational Study of Organometallic Structures for Hydrogen Storage, Effects of Ligands." Journal of Nano Research 5 (February 2009): 113–19. http://dx.doi.org/10.4028/www.scientific.net/jnanor.5.113.

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Density functional theory calculations of hydrogen storage capacity for different organometallic structures have been carried out. Complexes involving Sc, Ti and V bound to C4H4, C5H5, C5F5 and B3N3H6 molecules have been considered, and all present a hydrogen storage capability limited by the 18-electron rule. In order to stabilize the complexes, which the 18-electron rule is not completed, additional ligands are considered, namely -H, -CH3, -NH2, -OH and -F. These ligands affect the H2-metal bond; particularly the back donation effect from the metal atom to the * antibonding state of H2 and

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Voute, Alexandre, Fabien Gatti, Klaus B. Møller, and Niels E. Henriksen. "Femtochemistry of bimolecular reactions from weakly bound complexes: computational study of the H + H′OD → H′OH + D or HOD + H′ exchange reactions." Physical Chemistry Chemical Physics 23, no. 48 (2021): 27207–26. http://dx.doi.org/10.1039/d1cp04391a.

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The femtochemistry of the reaction between H and HOD, initiated by the photodissociation of HCl in the weakly bound complex (HCl)⋯(HOD), is explored in this computational work. Despite non-reactive scattering is the most probable outcome, H-to-H and H-to-D exchange products can be observed in different proportions whereas no products of the abstraction reaction channel are detectable.

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Zhou, Tian, Santanu Malakar, Steven L. Webb, Karsten Krogh-Jespersen, and Alan S. Goldman. "Polar molecules catalyze CO insertion into metal-alkyl bonds through the displacement of an agostic C-H bond." Proceedings of the National Academy of Sciences 116, no. 9 (2019): 3419–24. http://dx.doi.org/10.1073/pnas.1816339116.

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The insertion of CO into metal-alkyl bonds is the key C-C bond-forming step in many of the most important organic reactions catalyzed by transition metal complexes. Polar organic molecules (e.g., tetrahydrofuran) have long been known to promote CO insertion reactions, but the mechanism of their action has been the subject of unresolved speculation for over five decades. Comprehensive computational studies [density functional theory (DFT)] on the prototypical system Mn(CO)5(arylmethyl) reveal that the polar molecules do not promote the actual alkyl migration step. Instead, CO insertion (i.e. al

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Kutsevol, N., Yu Kuziv, V. Zorin, et al. "Evaluation of a Dextran-Poly(N-Isopropylacrylamide) Copolymer as a Potential Temperature-Dependent Nanocarrier for Photosensitizers with Different Properties." Ukrainian Journal of Physics 65, no. 7 (2020): 638. http://dx.doi.org/10.15407/ujpe65.7.638.

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Thermosensitive polymer poly-N-isopropylacrylamide (PNIPAM) having a conformational transition in the interval of physiological temperatures was discussed last years as a novel drug delivery system. Chlorin e6 (Ce6) is a photosensitizer used in the photodynamic anticancer therapy. The comparative study of the encapsulation of Ce6 and its derivative, dimethylether of chlorine e6 (DME Ce6), into a water-soluble star-like PNIPAM-based copolymer to prevent the aggregation of a photosensitizer in the water medium is carried out. The photophysical properties of the copolymer/photosensitizer complexe

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Varadwaj, Pradeep R. "Does Oxygen Feature Chalcogen Bonding?" Molecules 24, no. 17 (2019): 3166. http://dx.doi.org/10.3390/molecules24173166.

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Using the second-order Møller–Plesset perturbation theory (MP2), together with Dunning’s all-electron correlation consistent basis set aug-cc-pVTZ, we show that the covalently bound oxygen atom present in a series of 21 prototypical monomer molecules examined does conceive a positive (or a negative) σ-hole. A σ-hole, in general, is an electron density-deficient region on a bound atom M along the outer extension of the R–M covalent bond, where R is the reminder part of the molecule, and M is the main group atom covalently bonded to R. We have also examined some exemplar 1:1 binary complexes tha

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Schindler, Kevin, Youri Cortat, Miroslava Nedyalkova, et al. "Antimicrobial Activity of Rhenium Di- and Tricarbonyl Diimine Complexes: Insights on Membrane-Bound S. aureus Protein Binding." Pharmaceuticals 15, no. 9 (2022): 1107. http://dx.doi.org/10.3390/ph15091107.

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Antimicrobial resistance is one of the major human health threats, with significant impacts on the global economy. Antibiotics are becoming increasingly ineffective as drug-resistance spreads, imposing an urgent need for new and innovative antimicrobial agents. Metal complexes are an untapped source of antimicrobial potential. Rhenium complexes, amongst others, are particularly attractive due to their low in vivo toxicity and high antimicrobial activity, but little is known about their targets and mechanism of action. In this study, a series of rhenium di- and tricarbonyl diimine complexes wer

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Aoyagi, Youko, Elisabeth E. Adderson, Craig E. Rubens, et al. "L-Ficolin/Mannose-Binding Lectin-Associated Serine Protease Complexes Bind to Group B Streptococci Primarily through N-Acetylneuraminic Acid of Capsular Polysaccharide and Activate the Complement Pathway." Infection and Immunity 76, no. 1 (2007): 179–88. http://dx.doi.org/10.1128/iai.00837-07.

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ABSTRACT Group B streptococci (GBS) are the most common cause of neonatal sepsis and meningitis. Most infants who are colonized with GBS at birth do not develop invasive disease, although many of these uninfected infants lack protective levels of capsular polysaccharide (CPS)-specific antibody. The lectin pathway of complement is a potential mechanism for initiating opsonization of GBS with CPS-specific antibody-deficient serum. In this study, we determined whether mannose-binding lectin (MBL)/MBL-associated serine protease (MASP) complexes and L-ficolin/MASP complexes bind to different strain

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Agamennone, Mariangela, Loriano Storchi, Alessandro Marrone, and Roberto Paciotti. "Hampering the early aggregation of PrP-E200K protein by charge-based inhibitors: a computational study." Journal of Computer-Aided Molecular Design 35, no. 6 (2021): 751–70. http://dx.doi.org/10.1007/s10822-021-00393-7.

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AbstractA multilayered computational workflow was designed to identify a druggable binding site on the surface of the E200K pathogenic mutant of the human prion protein, and to investigate the effect of the binding of small molecules in the inhibition of the early aggregation of this protein. At this purpose, we developed an efficient computational tool to scan the molecular interaction properties of a whole MD trajectory, thus leading to the characterization of plausible binding regions on the surface of PrP-E200K. These structural data were then employed to drive structure-based virtual scre

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Altun, Bleda, and Trindle. "Production of Carbamic Acid Dimer from Ammonia-Carbon Dioxide Ices: Matching Observed and Computed IR Spectra." Life 9, no. 2 (2019): 34. http://dx.doi.org/10.3390/life9020034.

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The production of complex molecules in ammonia–carbon dioxide ices is presumed to pass through species of formula H3N:CO2 with further addition of ammonia and carbon dioxide. One possible landmark, carbamic acid, H2NCOOH, has been implicated among the products of warming and irradiation of such ices. Experimental study of the IR spectra of residues has suggested the presence of related species, including weakly bound 1:1 and 2:1 complexes of ammonia with carbon dioxide, zwitterionic carbamic acid, ammonium carbamate, and the dimer of carbamic acid. We computed the energetics and vibrational sp

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18

Lloyd, Austin, Helen Moylan, and Joseph McDouall. "Modelling the Effect of Zero-Field Splitting on the 1H, 13C and 29Si Chemical Shifts of Lanthanide and Actinide Compounds." Magnetochemistry 5, no. 1 (2019): 3. http://dx.doi.org/10.3390/magnetochemistry5010003.

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The prediction of paramagnetic NMR (pNMR) chemical shifts in molecules containing heavy atoms presents a significant challenge to computational quantum chemistry. The importance of meeting this challenge lies in the central role that NMR plays in the structural characterisation of chemical systems. Hence there is a need for reliable assignment and prediction of chemical shifts. In a previous study [Trends in Physical Chemistry, 17, 25–57, (2017)] we looked at the computation of pNMR chemical shifts in lanthanide and actinide complexes using a spin Hamiltonian approach. In that study we were pr

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Pérez de la Lastra, José Manuel, Celia Andrés-Juan, Francisco J. Plou, and Eduardo Pérez-Lebeña. "Theoretical Three-Dimensional Zinc Complexes with Glutathione, Amino Acids and Flavonoids." Stresses 1, no. 3 (2021): 123–41. http://dx.doi.org/10.3390/stresses1030011.

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Zinc plays an important role in the regulation of many cellular functions; it is a signaling molecule involved in the transduction of several cascades in response to intra and extracellular stimuli. Labile zinc is a small fraction of total intracellular zinc, that is loosely bound to proteins and is easily interchangeable. At the cellular level, several molecules can bind labile zinc and promote its passage across lipophilic membranes. Such molecules are known as ionophores. Several of these compounds are known in the scientific literature, but most of them can be harmful to human health and a

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Fraschetti, Caterina, Marco Pierini, Claudio Villani, Francesco Gasparrini, Antonello Filippi, and Maurizio Speranza. "Gas-phase structure and relative stability of proton-bound homo- and heterochiral clusters of tetra-amide macrocycles with amines." Collection of Czechoslovak Chemical Communications 74, no. 2 (2009): 275–97. http://dx.doi.org/10.1135/cccc2008155.

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The structure, stability, and CID pattern of proton-bound homochiral and heterochiral complexes, formed in the gas phase by the combination of two molecules of a chiral macrocyclic tetra-amide and an amine B, i.e. CH3NH2, (CH3)2NH, or (S)-(–)-1-phenylethylamine, have been examined by ESI-ITMS-CID mass spectrometry. With B = CH3NH2, the CID pattern is characterized by the predominant loss of B, accompanied by a much less extensive release of one tetra-amide molecule. With (S)-(–)-1-phenylethylamine, loss of a tetra-amide molecule efficiently competes with loss of B. Finally, with (CH3)2NH, loss

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Sang, Peng, Yong-Qin Chen, Meng-Ting Liu, et al. "Electrostatic Interactions Are the Primary Determinant of the Binding Affinity of SARS-CoV-2 Spike RBD to ACE2: A Computational Case Study of Omicron Variants." International Journal of Molecular Sciences 23, no. 23 (2022): 14796. http://dx.doi.org/10.3390/ijms232314796.

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To explore the mechanistic origin that determines the binding affinity of SARS-CoV-2 spike receptor binding domain (RBD) to human angiotensin converting enzyme 2 (ACE2), we constructed the homology models of RBD-ACE2 complexes of four Omicron subvariants (BA.1, BA.2, BA.3 and BA.4/5), and compared them with wild type complex (RBDWT-ACE2) in terms of various structural dynamic properties by molecular dynamics (MD) simulations and binding free energy (BFE) calculations. The results of MD simulations suggest that the RBDs of all the Omicron subvariants (RBDOMIs) feature increased global structura

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Rahi, Sahand J., Peter Virnau, Leonid A. Mirny, and Mehran Kardar. "Predicting transcription factor specificity with all-atom models." Nucleic Acids Research 36, no. 19 (2008): 6209–17. http://dx.doi.org/10.1093/nar/gkn589.

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Abstract The binding of a transcription factor (TF) to a DNA operator site can initiate or repress the expression of a gene. Computational prediction of sites recognized by a TF has traditionally relied upon knowledge of several cognate sites, rather than an ab initio approach. Here, we examine the possibility of using structure-based energy calculations that require no knowledge of bound sites but rather start with the structure of a protein–DNA complex. We study the PurR Escherichia coli TF, and explore to which extent atomistic models of protein–DNA complexes can be used to distinguish betw

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Gotch, Albert J., R. Nathan Pribble, Frederick A. Ensminger та Timothy S. Zwier. "The Spectroscopy and Photophysics of π Hydrogen-Bonded Complexes: Benzene–CHCl3". Laser Chemistry 13, № 3-4 (1994): 187–205. http://dx.doi.org/10.1155/1994/41604.

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A vibronic level study of the spectroscopy and photophysics of the C6H6–CHCl3 complex has been carried out using a combination of laser-induced fluorescence and resonant two-photon ionization (R2PI). In C6H6-CHCl3, the S1–S0 origin remains forbidden while the 1610 transition is weakly induced. Neither 610 nor 1610 are split by the presence of the CHCl3 molecule. On this basis, a C3vstructure is deduced for the complex, placing CHCl3 on the six-fold axis of benzene. The large blue-shift of the complex’s absorption relative to benzene (+178 cm–1) and the efficient fragmentation of the complex fo

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Lee, Calvin W. Z., M. Qadri E. Mubarak, Anthony P. Green та Sam P. de Visser. "How Does Replacement of the Axial Histidine Ligand in Cytochrome c Peroxidase by Nδ-Methyl Histidine Affect Its Properties and Functions? A Computational Study". International Journal of Molecular Sciences 21, № 19 (2020): 7133. http://dx.doi.org/10.3390/ijms21197133.

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Heme peroxidases have important functions in nature related to the detoxification of H2O2. They generally undergo a catalytic cycle where, in the first stage, the iron(III)–heme–H2O2 complex is converted into an iron(IV)–oxo–heme cation radical species called Compound I. Cytochrome c peroxidase Compound I has a unique electronic configuration among heme enzymes where a metal-based biradical is coupled to a protein radical on a nearby Trp residue. Recent work using the engineered Nδ-methyl histidine-ligated cytochrome c peroxidase highlighted changes in spectroscopic and catalytic properties up

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Piepenbrink, Kurt H., Oleg Y. Borbulevych, Ruth F. Sommese, et al. "Fluorine substitutions in an antigenic peptide selectively modulate T-cell receptor binding in a minimally perturbing manner." Biochemical Journal 423, no. 3 (2009): 353–61. http://dx.doi.org/10.1042/bj20090732.

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TCR (T-cell receptor) recognition of antigenic peptides bound and presented by MHC (major histocompatibility complex) molecules forms the basis of the cellular immune response to pathogens and cancer. TCRs bind peptide–MHC complexes weakly and with fast kinetics, features which have hindered detailed biophysical studies of these interactions. Modified peptides resulting in enhanced TCR binding could help overcome these challenges. Furthermore, there is considerable interest in using modified peptides with enhanced TCR binding as the basis for clinical vaccines. In the present study, we examine

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Braasch-Turi, Margaret M., Jordan T. Koehn, and Debbie C. Crans. "Chemistry of Lipoquinones: Properties, Synthesis, and Membrane Location of Ubiquinones, Plastoquinones, and Menaquinones." International Journal of Molecular Sciences 23, no. 21 (2022): 12856. http://dx.doi.org/10.3390/ijms232112856.

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Lipoquinones are the topic of this review and are a class of hydrophobic lipid molecules with key biological functions that are linked to their structure, properties, and location within a biological membrane. Ubiquinones, plastoquinones, and menaquinones vary regarding their quinone headgroup, isoprenoid sidechain, properties, and biological functions, including the shuttling of electrons between membrane-bound protein complexes within the electron transport chain. Lipoquinones are highly hydrophobic molecules that are soluble in organic solvents and insoluble in aqueous solution, causing obs

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Alkorta, Ibon, José Elguero, Josep M. Oliva-Enrich, Manuel Yáñez, Otilia Mó, and M. Merced Montero-Campillo. "The Importance of Strain (Preorganization) in Beryllium Bonds." Molecules 25, no. 24 (2020): 5876. http://dx.doi.org/10.3390/molecules25245876.

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In order to explore the angular strain role on the ability of Be to form strong beryllium bonds, a theoretical study of the complexes of four beryllium derivatives of orthocloso-carboranes with eight molecules (CO, N2, NCH, CNH, OH2, SH2, NH3, and PH3) acting as Lewis bases has been carried out at the G4 computational level. The results for these complexes, which contain besides Be other electron-deficient elements, such as B, have been compared with the analogous ones formed by three beryllium salts (BeCl2, CO3Be and SO4Be) with the same set of Lewis bases. The results show the presence of la

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Mézière, C., M. Viguier, H. Dumortier, et al. "In vivo T helper cell response to retro-inverso peptidomimetics." Journal of Immunology 159, no. 7 (1997): 3230–37. http://dx.doi.org/10.4049/jimmunol.159.7.3230.

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Abstract Peptide analogues containing reversed peptide bonds between each residue along the peptide sequence (retro-inverso modification) have been analyzed for their antigenic and in vivo immunogenic properties in the MHC II and Th cell response context. Two antigenic peptides were selected for this study, namely peptide 103-115 of poliovirus VP1, which is involved in the production of Abs that neutralize the infectivity of the virus, and peptide 435-446 from the third constant region of mouse heavy chain IgG2a allopeptide gamma 2ab, which mimics a corneal Ag implicated in autoimmune keratiti

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Lishko, Valeryi K., and Tatiana P. Ugarova. "Evidence That Fibrinogen Inhibits Leukocyte Adhesion to Fibrin Clot and Immobilized Fibrinogen by Binding to the Substrate but Not to Integrins." Blood 106, no. 11 (2005): 2631. http://dx.doi.org/10.1182/blood.v106.11.2631.2631.

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Abstract The recruitment of phagocytic leukocytes to sites of injured vessel wall plays an important role in thrombus remodeling during normal vascular repair and in the pathophysiology of thrombosis. Fibrin and fibrinogen, present in the thrombus, are potent adhesive substrates for neutrophils and monocytes. They support cellular attachment by binding cell surface receptors that belong to the β2 subfamily of integrins. Adhesive interactions of neutrophils and monocytes with polymerized fibrin and insoluble fibrinogen matrix in vivo occur in the presence of high concentrations of circulating p

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Bowmaker, Graham A., Dip Singh Gill, Brian W. Skelton, Neil Somers, and Allan H. White. "Syntheses, Structures and Vibrational Spectroscopy Studies of Copper(I) Perchlorate : Benzonitrile Adducts (1 : n) of n = 2, 3, 4, 5 Stoichiometry." Zeitschrift für Naturforschung B 59, no. 11-12 (2004): 1307–13. http://dx.doi.org/10.1515/znb-2004-11-1249.

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Abstract Syntheses and room-temperature single crystal X-ray structure determinations are recorded for an array of complexes formed between copper(I) perchlorate and benzonitrile of CuClO4 : PhCN (1:n) stoichiometry. Copper(I) perchlorate crystallized from neat benzonitrile solution yields a 1:5 CuClO4 : PhCN adduct, shown by the X-ray study to be of the form [Cu(NCPh)4](ClO4). PhCN, and, on recrystallization from dichloromethane, the 1:4 adduct, shown to be [Cu(NCPh)4](ClO4), the copper(I) atom in both the n = 4,5 adducts being in a quasi-tetrahedral four-coordinate environment, < Cu−N &gt

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Raoufi, Mojgan, Wenhua Zhou, Enriqueta Guinto, et al. "A Sensitive Enzyme-Linked Assay of ADAMTS13 Antibodies for Diagnosis of TTP." Blood 106, no. 11 (2005): 553. http://dx.doi.org/10.1182/blood.v106.11.553.553.

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Abstract Thrombotic thrombocytopenic purpura (TTP), a serious disorder characterized by the development of VWF-platelet rich thrombi in the arterioles and capillaries, requires reliable diagnostic assays for optimal management of the patients. Simple, reliable assays of ADAMTS13 inhibitors or antibodies are not yet widely available. To develop an ELISA for antibodies of ADAMTS13, we analyze the levels of patient IgG bound to immobilized recombinant ADAMTS13 in a microtiter plate format. The mean (±SD) IgG binding value is 5.1 ± 1.5 arbitrary units (AU)/mL among a group of 36 normal subjects an

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Chen, Yingqian, and Sergei Manzhos. "Li Storage on TCNE and TCNE-(Doped)-Graphene Complexes: a Computational Study." MRS Proceedings 1679 (2014). http://dx.doi.org/10.1557/opl.2014.849.

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ABSTRACTLi attachment to free tetracyanoethylene (TCNE) molecules and TCNE adsorbed on doped graphene is studied using density functional theory. While TCNE is adsorbed only weakly on ideal graphene, we identified a configuration in which TCNE is chemisorbed on Al-doped graphene via its C atom and a surface oxygen atom. Up to four Li atoms can be stored on both free and adsorbed TCNE with binding energies stronger than cohesive energy of the Li metal. TCNE immobilized on the conducting graphene-based substrate could therefore become an efficient anode material for organic Li ion batteries.

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Rivero, Maribel, Sergio Boneta, Nerea Novo, Adrián Velázquez-Campoy, Victor Polo, and Milagros Medina. "Riboflavin kinase and pyridoxine 5′-phosphate oxidase complex formation envisages transient interactions for FMN cofactor delivery." Frontiers in Molecular Biosciences 10 (March 28, 2023). http://dx.doi.org/10.3389/fmolb.2023.1167348.

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Abstract:

Enzymes catalysing sequential reactions have developed different mechanisms to control the transport and flux of reactants and intermediates along metabolic pathways, which usually involve direct transfer of metabolites from an enzyme to the next one in a cascade reaction. Despite the fact that metabolite or substrate channelling has been widely studied for reactant molecules, such information is seldom available for cofactors in general, and for flavins in particular. Flavin adenine dinucleotide (FAD) and flavin mononucleotide (FMN) act as cofactors in flavoproteins and flavoenzymes involved

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Kalmankar, Neha V., Bhuvaneshwari Rajendrakumar Gehi та Ramanathan Sowdhamini. "Effects of a plant cyclotide on conformational dynamics and destabilization of β-amyloid fibrils through molecular dynamics simulations". Frontiers in Molecular Biosciences 9 (30 вересня 2022). http://dx.doi.org/10.3389/fmolb.2022.986704.

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Abstract:

Aggregation of β-amyloid (Aβ) peptide is one of the hallmarks of Alzheimer’s disease (AD) which results in chronic and progressive neurodegeneration of the brain. A recent study by our group have shown the ability of cyclic disulfide-rich peptides (“cyclotides”) isolated from a medicinal plant, Clitoria ternatea, to inhibit the aggregation of Aβ peptides and reduce oxidative stress caused by reactive oxygen species using in vivo models of transgenic Caenorhabditis elegans. In the present study, through extensive computational docking and multi-ns molecular dynamics (MD) simulation, we evaluate

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