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  • 1
    Electronic Resource
    Electronic Resource
    Development of Novel Functionalized Aryl Cyanate Ester Oligomers. 1. Synthesis and Thermal Characterization of the Monomers (1994)
    s.l. : American Chemical Society
    Macromolecules 27 (1994), S. 4927-4935 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00096a013
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular Modelling of Six-Ring Agarose Chains: Effects of Explicit and Implicit Solvent (1997)
    Springer
    Journal of molecular modeling 3 (1997), S. 301-310 
    Details
    ISSN: 0948-5023
    Keywords: Keywords: Oligosaccharides Dihedral angles ; Molecular Dynamics ; Agarose ; Abbreviations: MM: molecular mechanics; MD: molecular dynamics; AG: linkage between anhydrogalactose and galactose sugar rings; GA: linkage between galactose and anhydrogalactose rings.
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A study on the molecular dynamics of agarose-type oligosaccharide chains in water is presented. In the field of molecular modelling one is able to use either explicit water molecules or a representative bulk dielectric constant: the two methods are compared here. The starting conformation was taken from X-ray fibre diffraction data for agarose double helices, which are neutral molecules. The resulting trajectories were analysed for the behaviour of dihedral linkages, and these were compared to systematic searches performed on isolated agarobiose and neo-agarobiose units. The results showed that when explicit water molecules are used the oligosaccharide chains are “stiffer” and have a reduced mobility.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s008940050041
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Molecular Modelling of Helix Stability in Carrageenans (2000)
    Springer
    Journal of molecular modeling 6 (2000), S. 477-490 
    Details
    ISSN: 0948-5023
    Keywords: Keywords Carbohydrate, Carrageenans, Molecular dynamics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Molecular models of disaccharides, and single and double helices up to eight monomers in length have been constructed of the two types of glycosidic linkage in the carrageenan chain. These links are a galactose to anhydrogalactose link (GA link), and an anhydrogalactose to galactose link (AG link). These models are also based on κ-carrageenan, which contains a 4-sulphate galactose ring. The effects of the sulphate groups on the conformation of the helices may be seen by the angles of $ϕ$ and ψ explored during the simulations by the AG and GA linkages. It has been observed that the molecule can explore a greater area of conformational space about the GA link than the AG link. This could be due to steric hindrance caused by the bulky sulphate group near the AG link. The sulphate group is further away from the GA link than from the AG link, and this may provide a possible explanation for the relatively unhindered movement about the GA link compared to the AG link. The results have also shown that the conformational space for the AG linkages, as well as the GA linkages vary between different lengths of the polysaccharide chain. Single helix models show little stability in molecular dynamics simulation, whereas the eight monomer double helix model is more stable than a six monomer double helix model.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/PL00010743
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  • 4
    Electronic Resource
    Electronic Resource
    Comparison of a Homology Built Model of Angiogenin to its Crystal Structure (1995)
    Springer
    Journal of molecular modeling 1 (1995), S. 150-160 
    Details
    ISSN: 0948-5023
    Keywords: Keywords: Angiogenin, Homology, Ribonuclease A
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The comparison of our homology built model of human angiogenin with the recently determined x-ray structure of the same is reported. The basic details of the structure in terms of alpha -helices and beta sheets were found to be common. The main differences between the model and the x-ray data lie in a C-terminal rearrangement in the x-ray structure that causes the C-terminus to end in a 310 helix which puts the residue GLN-117 (ALA-122 in bovine pancreatic ribonuclease A, RNaseA) into the active site. The homology model was updated by producing a new sequence alignment using the information from the x-ray data which improved the r.m.s. by 0.5Å. This new alignment is also reported here. A check for systematic bias was carried out using the RNaseA structures from which the x-ray and homology models were derived. A detailed comparison of torsion angles and hydrogen bonding between all the structures have been compared and the model displays several hydrogen bonds that are not present in the parent RNaseA structures but are present in the x-ray structure of angiogenin.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s0089450010150
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  • 5
    Electronic Resource
    Electronic Resource
    Solvation Effects on the Conformational Behaviour of Gellan and Calcium Ion Binding to Gellan Double Helices (1996)
    Springer
    Journal of molecular modeling 2 (1996), S. 175-182 
    Details
    ISSN: 0948-5023
    Keywords: Abbreviations ; Polysaccharides ; Gellan ; Glycosidic linkage
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The contribution of the presence of solvent to the conformations adopted by disaccharide fragments within the repeat unit of gellan have been studied by molecular modelling techniques. Initial conformational energy searches, using a dielectric continuum to represent the solvent, provided starting geometries for a series of molecular dynamics simulations. The solution behaviour from these simulations was subsequently compared to fibre diffraction data of the potassium gellan salt. The present calculations indicate considerable flexibility of the glycosidic linkages, and this is discussed in relation to its effect on gel formation. One of the fragments was solvated with explicit water molecules. These calculations showed the same conformational behaviour as those simulations conducted in implicit solvent. Finally, a series of molecular dynamics (MD) simulations were performed to study the calcium binding to gellan. The results from this clearly showed a well defined binding site for this ion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s0089460020175
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  • 6
    Electronic Resource
    Electronic Resource
    The development of controllable metal-chelate curing agents with improved storage stability (1994)
    Springer
    Polymer bulletin 33 (1994), S. 347-353 
    Details
    ISSN: 1436-2449
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Summary The novel latent epoxy curing agent and commercial epoxy system designated MY750/Cu(PGE-EMI)4Cl2 shows remarkable properties under both extended storage and cure conditions. For example, after a period of 2600 hours at ambient temperature the viscosity of an MY750/Cu(PGE-EMI)4Cl2 mixture is still low enough (ca.3x106 cps) to be measured at ambient temperature, while the corresponding MY750/(PGE-EMI) adduct mixture is too viscous to be measured (ca. 8x106 cps) after only 430 hours. The slower increase in viscosity of the complex mixture indicates that it is much more stable than its parent imidazole when dispersed in an epoxy prepolymer over an extended period of time. FTIR and 1H n.m.r. data suggest that after heating an MY750/Cu(PGE-EMI)4Cl2 mixture for 5 minutes at high temperatures (120–140°C) and a room temperature quench, almost no further cure occurs thereafter.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00314273
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  • 7
    Electronic Resource
    Electronic Resource
    Probing the cure of 13C labelled bisphenol A dicyanate ester in carbon fibre reinforced composites using solid state 13C NMR, SEM and FTIR (1997)
    Springer
    Polymer bulletin 38 (1997), S. 433-438 
    Details
    ISSN: 1436-2449
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract. We report a study of the curing mechanism of 13C labelld bisphenol A dicyanate ester in the presence of a electrolytically surface treated XAS carbon fibre using several techniques – solid state 13C NMR, scanning electron microscopy (SEM) and diffuse reflectance FTIR. Comparison of the results obtained in pure matrices and solution shows that the resin undergoes the same reaction mechanism in both cases and forms the sym-triazine network structure in the composite.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002890050070
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  • 8
    Electronic Resource
    Electronic Resource
    High temperature 1H NMR studies of epoxy cure: A neglected technique (1994)
    Springer
    Polymer bulletin 33 (1994), S. 215-219 
    Details
    ISSN: 1436-2449
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Summary By reference to the reaction of a copper complex of phenyl glycidyl ether and 2-ethyl-4-methylimidazole, and Bisphenol A diglycidyl ether, 1H nuclear magnetic resonance spectroscopy at high temperature is shown to be an excellent and under-utilized method for measuring the degree of cure, enabling kinetic parameters to be obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00297358
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  • 9
    Electronic Resource
    Electronic Resource
    Preparation of metal-aromatic diamine complexes and their influence on the cure of a commericial epoxy resin (1996)
    Springer
    Polymer bulletin 36 (1996), S. 295-302 
    Details
    ISSN: 1436-2449
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Summary The preparation of metal-aromatic diamine complexes is reported along with their characterisation by infrared spectroscopy. Dynamic viscometry (gel-point determination) was used to assess the reactivity of some of the metal-diamine complexes with a commercial epoxy resin. Significant differences were observed in the viscosity profiles for formulations with different metal contents. These related to the reactivities of the diamines which are themselves a function of metal content.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00319228
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  • 10
    Electronic Resource
    Electronic Resource
    The dynamics of gallamine: A potent neuromuscular blocker. A determination by quantum mechanics and molecular dynamics (i) in vacuo studies (1989)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 10 (1989), S. 975-981 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The potent neuromuscular blocker, gallamine, possesses three chemically equivalent, flexible side chains, the motion of which has been proposed as important in its mode of action on the acetylcholine receptor in vivo. The flexibility of the side chains has been investigated in the present initial study by a combination of quantum mechanics and molecular dynamics on the isolated, unsolvated molecule. Net atomic charges for the gallamine molecule have been calculated using the semiempirical program MOPAC for use in the molecular dynamics simulation. The flexibility of the side chains has been shown to correlate with the range of fluctuations in torsion angles observed in the crystal structure of gallamine.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540100803
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