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  • 1
    Electronic Resource
    Electronic Resource
    Flexible docking using tabu search and an empirical estimate of binding affinity (1998)
    New York, NY : Wiley-Blackwell
    Proteins: Structure, Function, and Genetics 33 (1998), S. 367-382 
    Details
    ISSN: 0887-3585
    Keywords: ligand-protein docking ; molecular recognition ; tabu search ; empirical scoring function ; binding affinity prediction ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: This article describes the implementation of a new docking approach. The method uses a Tabu search methodology to dock flexibly ligand molecules into rigid receptor structures. It uses an empirical objective function with a small number of physically based terms derived from fitting experimental binding affinities for crystallographic complexes. This means that docking energies produced by the searching algorithm provide direct estimates of the binding affinities of the ligands. The method has been tested on 50 ligand-receptor complexes for which the experimental binding affinity and binding geometry are known. All water molecules are removed from the structures and ligand molecules are minimized in vacuo before docking. The lowest energy geometry produced by the docking protocol is within 1.5 Å root-mean square of the experimental binding mode for 86% of the complexes. The lowest energies produced by the docking are in fair agreement with the known free energies of binding for the ligands. Proteins 33:367-382, 1998. © 1998 Wiley-Liss, Inc.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Solvent effects on ester alcoholysis at functionalized polyethylene surfaces (1995)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 33 (1995), S. 1209-1217 
    Details
    ISSN: 0887-624X
    Keywords: polyethylene ; functionalization ; transesterification ; surface ; fluorescence ; kinetics ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The effects of solvent on the accessibility and reactivity of an ester-bound fluorophore at a functionalized polyethylene-solvent interface have been studied. Fluorophore-labeled polyethylene surfaces were prepared by blending together a small amount of a pyrene esterterminated ethylene oligomer and a host linear low density polyethylene in solution. Films cast from such solutions were then studied by fluorescence spectroscopy to show that a significant number of the entrapped pyrene groups were at the polyethylene-solvent interface and capable of reaction with soluble reagents. Subsequently, transesterification of these ester-bound pyrenes using various sodium alkoxides in alcohol, alcohol-toluene, or alcohol-tetrahydrofuran solvent mixtures was studied by fluorescence and UV-visible spectroscopic analysis of the supernatant. The extent of alcoholysis of such esters was found to be significantly affected by the solvent chosen and by the structure of the alcohol. © 1995 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pola.1995.080330803
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  • 3
    Electronic Resource
    Electronic Resource
    Amine-quinone polyurethanes. I. Preparation of polyurethane block copolymers containing 2,5-bis(N-2-hydroxyethyl-N-methylamino)-1,4-benzoquinone diol monomer (1995)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 33 (1995), S. 2881-2886 
    Details
    ISSN: 0887-624X
    Keywords: polyurethanes ; benzoquinones ; amine-quinones ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The amine-quinone monomer, 2,5-bis(N-2-hydroxyethyl-N-methylamino)-1,4-benzoqui-none (AQM-1), was prepared by the multiple-step condensation of 2-(N-methylam-ino)ethanol with benzoquinone in the presence of oxygen. This crystalline monomer was used to prepare a series of amine-quinone polyurethanes by condensation polymerization, either in the melt or in solution (THF or DMF), with a diisocyanate (MDI, TDI, or IPDI) and an oligomeric diol [poly(caprolactone) or poly(1,2-butylene glycol)]. The amine-quinone functional group was stable under the polymerization conditions, and was incorporated into the main chain, giving red-brown polyurethanes that had molecular weights in the range of 11,000-90,000 and were soluble in THF, MEK, DMF, and DMSO. The thermal properties were consistent with a two-phase morphology with an amorphous soft segment, containing the oligomeric diol, and a microcrystalline hard segment, containing AQM-1. The polymers having a low hard segment content (〈50%) were rubbery (soft segment Tg 〈-25°C); polymers having a high hard segment content (〉50%) were thermoplastic (hard segment Tg〉150°C). © 1995 John Wiley & Sons, Inc.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pola.1995.080331704
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  • 4
    Electronic Resource
    Electronic Resource
    A computer-based method to increase the signal-to-noise ratio of negative-ion currents in double-charge-transfer spectroscopy (1995)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 9 (1995), S. 1502-1506 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Double-charge-transfer spectroscopy is routinely used to measure double-ionization energies of molecules to singlet and triplet electronic states of dications, but is experimentally difficult to apply because the yield of negative ions generated in the double-electron-capture reactions is low. The use of a data-acquisition system and repetitive scanning of a spectrum can increase signal-to-noise ratios, but the number of scans that can be acquired is limited by drifting in the spectrum position, which results in spectral-peak broadening. This limitation has been overcome in the present investigation by the application of a computer enhancement program that effectively superimposes successive spectra which are subject to slight drift. Spectra obtained for H+ projectile ions reacting with hexafluorobenzene (C6F6) molecules are presented; use of the program with such spectra reveals features in the computer-enhanced spectrum which are not clearly evident in the individual spectra.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290091508
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  • 5
    Electronic Resource
    Electronic Resource
    Surface modification of kaolin. 2. Enhanced steric stabilisation of polymer-modified kaolin (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Polymer International 37 (1995), S. 53-61 
    Details
    ISSN: 0959-8103
    Keywords: kaolin ; steric stabilisation ; poly(ethylene oxide) ; poly(propylene oxide) ; grafting ; urethane ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: The polymer-modified surface of kaolin was studied to determine the effect of changing the molecular weight of the polymer chain grafted on the surface. The particle was modified by attaching poly(ethylene oxide) to the surface using a urethane linkage.Upper critical flocculation temperature and contact angle measurements were conducted to quantify the changes in surface characteristics and stability in an aqueous dispersion. The effect of pH on stability and grafted density of polymer chains showed the mechanism of stabilisation to be that of enhanced steric stabilisation.The kaolin particle was also modified with the more hydrophobic poly(propylene oxide). The behaviour was characterised as for poly(ethylene oxide) and interesting differences in extent and mechanism for stabilisation were observed.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pi.1995.210370107
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  • 6
    Electronic Resource
    Electronic Resource
    Evaluation of glycosylation site heterogeneity and selective identification of glycopeptides in proteolytic digests of bovine α1-acid glycoprotein by mass spectrometry (1995)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 9 (1995), S. 42-56 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Glycosylation sites in bovine α1-acid glycoprotein (AGP) have been identified, and the inherent heterogeneity evaluated, by capillary electrophoretic and reversed-phase liquid chromatography/electrospray-mass spectrometric analyses of proteolytic digests of this glycoprotein. The success of these methods in locating glycopeptides relied on significant heterogeneity within each glycosylation site. In order to rapidly locate sites in glycoproteins of any degree of heterogeneity, a novel mass spectrometric method was applied to selectively identify the glycopeptides in a proteolytic digest of bovine α1-AGP. The glycopeptides were selectively located by the generation and detection of characteristic oxonium ions from the carbohydrate moieties by collision-induced dissociation (CID) during liquid chromatography/electrospray-tandem mass spectrometry, and liquid chromatography/CID mass spectrometry, in which fragmentation was induced in the supersonic expansion region of the electrospray source.
    Additional Material: 19 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290090111
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  • 7
    Electronic Resource
    Electronic Resource
    The use of amine base to enhance the sensitivity of electrospray mass spectrometry towards complex polysulphonated azo dyes (1995)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 9 (1995), S. 1403-1410 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Electrospray ionization mass spectrometry was employed in the detection of polysulphonated azo dye sodium salts, and other compounds containing the sulphonate-sodium ion group [SO3- +Na]. Before amine addition, the polysulphonated azo dyes produced low intensity ions. Spectra were obtained in both positive- and negative-ionization modes, the negative mode giving the best results. The typical spectrum of a dye depended on the number of cations associated to the compound. Each compound displayed a series of ion peaks which were the result of varied amount of cation-proton exchange during the ionization process. The number of protons observed to bind to a compound anion with (n) sodium cations simultaneously removed depended on the charge (z) carried by each ion within an ion series. We have found that the addition of an amine base sensitizes polysulphonated azo salts towards electrospray ionization mass spectrometry. We propose that the addition of the amine base assists the total removal of cations. This selectively enhances the intensity of the acid ion peaks of each ion series, by accumulating each peak present within z-charged ion series into a single intense peak. The percentage increase in the intensity of the acid ion peaks was observed in most cases to follow the gas-phase proton affinity of the applied amine base. Preliminary results have also indicated that a correlation exists between the percentage increase in the intensity of acid ion peaks and the number of cations originally associated to each compound.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290091417
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  • 8
    Electronic Resource
    Electronic Resource
    Effect of urea on molecular and colloidal aggregation of proanthocyanidin polymers from Pinus radiata (1996)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Applied Polymer Science 59 (1996), S. 1979-1986 
    Details
    ISSN: 0021-8995
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: The effect of urea on the aggregation behavior of proanthocyanidin polymer from Pinus radiata(P.R .) extract has been studied by rheological measurements and photon correlation spectroscopy (PCS). The urea induced structural changes in the concentrated extracts that were accompanied by significant reductions of apparent viscosity. The size reduction of proanthocyanidin polymers upon addition of increasing amount of urea could also be observed by PCS. In a concentrated alkal+-sequential extract, addition of urea leads to a decrease in both the steady shear viscosity and the dynamic elastic modulus. Since the ureainduced structural changes of proanthocyanidin polymers are based mainly on the intermolecular colloidal association, the overall variation of reduced viscosity in the low concentration range of proanthocyanidin in the presence of various amount of urea was negligible. Thus it is suggested that addition of urea leads to the control of the noncovalent colloidal interactions among proanthocyanidin polymers from Pinus radiata. In the absence of urea, concentration of the P.r. extract to 40% tannin produced stable near-Newtonian solutions of low apparent viscosity. © 1996 John Wiley & Sons, Inc.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Rheological characteristics of proanthocyanidin polymers from Pinus radiata. II. Viscoelastic properties of sequential alkaline extracts based on phenolic acid fraction (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Applied Polymer Science 56 (1995), S. 915-924 
    Details
    ISSN: 0021-8995
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Steady and dynamic oscillatory rheometry were used to characterize two members of the plant polyphenols from Pinus radiata bark, water-soluble proanthocyanidin polymers, and phenolic acids. The viscosity-controlling factor of the extracts could be revealed by examining the various extracts under different chemical and rheological environments. Water extracted (100°C) bark was successively extracted with aqueous NaOH solutions of increasing alkalinity at 100°C and the rheological characteristics of the each fraction were examined in detail. The significant viscoelasticity of the 100°C aqueous NaOH sequential extracts suggests that this fraction can have a critical impact on the flow characteristics of overall extracts and arises from a major contribution of colloidal interactions involving the carbohydrate component. © 1995 John Wiley & Sons, Inc.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/app.1995.070560805
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  • 10
    Electronic Resource
    Electronic Resource
    Rheological characteristics of proanthocyanidin polymers from Pinus radiata. I. Rheological behavior of water-soluble extract fractions and phlobaphenes (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Applied Polymer Science 56 (1995), S. 905-913 
    Details
    ISSN: 0021-8995
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: The rheological characteristics of the solutions of the whole extracts and their fractions from the Pinus radiata bark were investigated. The viscosity changes upon addition of aqueous NaOH solution into the solutions of the hot water extracts are due mainly to the dissolution of the phlobaphene fraction. The polyelectrolyte character was established from the solutions of the hot-water extracts. The kinetics of the size growth of naturally forming phlobaphenes could be observed by photon correlation spectroscopy (PCS) from the solutions of hot-water extracts. Mild sonication could degrade phlobaphenes partly and this indicates that the formation of phlobaphenes is partly associated with colloidal interaction. © 1995 John Wiley & Sons, Inc.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/app.1995.070560804
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