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  • 1
    Electronic Resource
    Electronic Resource
    A kinetic model for olefin polymerization in high-pressure autoclave reactors (1993)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 39 (1993), S. 111-126 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Free radical copolymerization in high-pressure autoclave reactors is studied by developing a mathematical model. Kinetic mechanisms to describe the polymerization rate, molecular weight averages, branching frequencies, as well as copolymer composition are presented. Two phase kinetics due to polymer-monomer solubilities in the reaction mixture are taken into account. Gel formation from cross-linking reactions is also analyzed. A mixing model is developed to represent the stirring effect inside the reactor. The mathematical model is implemented as a computer program to simulate commercial autoclave reactors. PID control equations are used to maintain operation at the unstable steady state. A sensitivity study is performed on the mixing model parameters and on some of the kinetic parameters and the model is compared to rate data from commercial reactors.
    Additional Material: 17 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690390112
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  • 2
    Electronic Resource
    Electronic Resource
    The building of protein structures form α-carbon coordinates (1990)
    New York, NY : Wiley-Blackwell
    Proteins: Structure, Function, and Genetics 7 (1990), S. 366-377 
    Details
    ISSN: 0887-3585
    Keywords: computer modeling ; protein ; structure ; α-carbons ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: A procedure for the construction of complete protein structures from only αcarbon coordinates is described. This involves building the backbone by sequential addition of Pro, Gly, or Ala residues. This main chain structure is then refined using molecular dynamics. Side chains are constructed by sequential addition of atoms with intermediate molecular dynamics refinement. For α lytic protease (a structure that is mostly β sheet) a backbone root mean square deviation (RMSD) of 0.19 Å and an overall RMSD of 1.24 Å from the crystallographic coordinates are attained. For troponin C (67% β-helix), where the coordinates are available only for the α-carbons, a backbone RMSD of 0.41 Å and an overall RMSD of 1.68 Å are attained (fits kindly provided by Dr. Michael James and Natalie Strynadka). For flavodoxin a backbone RMSD of 0.49 Å and an overall RMSD of 1.64 Å were attained.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/prot.340070408
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  • 3
    Electronic Resource
    Electronic Resource
    Cultivation of attenuated hepatitis A virus antigen in a titanium static mixer reactor (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 44 (1994), S. 1315-1324 
    Details
    ISSN: 0006-3592
    Keywords: static mixer ; MRC-5 ; anchorage dependent ; hepatitis A ; animal cell culture ; bioreactor ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The titanium static mixer reactor, demonstrated for a variety of vaccine processes during the late 197s, was investigated for the production of attenuated hepatitis A virus antigen from anchorage-dependent MRC-5 cells. This reactor system used Charles River Biotechnological Services cabinets for monitoring and process control. Cell inoculation protocols, using 6000-10,000 cells/cm2, resulted on over 95% attachment at both the laboratory and pilot scales. Indirect monitoring techniques using oxygen, glucose, L-serine, and L-glutamine uptake rates were indicative of cell growth prior to virus inoculation as well as environmental and/or nutrient limitations. Seven laboratory-scale (3900 cm2) runs and one pilotscale (265,000 cm2) run were conducted to investigate refeeding regiments, parallel versus perpendicular element orientation, increased element surface area per unit volume, and scale-up performance. In general, lysate antigen yields achieved were similar to those of parallel T-flasks cultivated under similar conditions. © 1994 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260441107
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  • 4
    Electronic Resource
    Electronic Resource
    Purification of a pyrogen-free human growth hormone antagonist (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 48 (1995), S. 520-528 
    Details
    ISSN: 0006-3592
    Keywords: human growth hormone ; animal cell culture ; purification ; serum ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Human growth hormone (hGH) is a polypeptide with 191 amino acids and a molecular mass of 22 kilodaltons. With the aid of computer molecular simulation, an hGH analog was created by altering an hGH gene to reflect the change of one amino acid (glycine [G] 120 to arginine [R]) within the third α-helix of the hGH molecule. This hGH analog, named hGHG120R, was found to be an hGH antagonist. It may have important implications in treating human conditions in which hGH levels are abnormally high, as found in type I diabetics. Several hundred milligrams of purified hGHG120R were needed to determine the biological activity of the antagonist in animal models. A multistep downstream process was developed to purify hGHG120R from cultured mouse L cells transfected with the hGHG120R gene. The process consisted of cell clarification, salt precipitation, membrane ultrafiltration, reversed phase high performance liquid chromatography, phase separation, and lyophiliation. This work discusses the rationale for the design of the process and experimental results on the purification of hGHG120R using the process. © 1995 John Wiley & Sons, Inc.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260480515
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  • 5
    Electronic Resource
    Electronic Resource
    Tandem mass spectrometry of prostaglandins: A comparison of an ion trap and a reversed geometry sector instrument (1988)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 2 (1988), S. 105-109 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290020602
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  • 6
    Electronic Resource
    Electronic Resource
    Magnetic and Structural Studies of Copper-Lanthanoid Complexes; the Synthesis and Structures of New Cu3Ln Complexes of 6-chloro-2-Pyridone (Ln = Gd, Dy and Er) and Magnetic Studies on Cu2Gd2, Cu4Gd2 and Cu3Gd Complexes (1995)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 1 (1995), S. 614-618 
    Details
    ISSN: 0947-6539
    Keywords: copper compounds ; exchange coupling ; heterometallic compounds ; lanthanide compounds ; magnetic properties ; structure elucidation ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The synthesis and structural characterisation of three copper-lanthanoid complexes are reported. The compounds, of general formula [Cu3M(chp)8(NO3)(S)] [M = Gd, S = H2O in 2; M = Dy, S = H2O in 3; M = Er, S = (H2O)0.5(MeOH)0.5 in 4; chp = anion of 6-chloro-2-pyridone], are made by reaction of [Cu2(chp)4] (1) with the hydrated lanthanoid nitrate salt in methanol. Structural studies reveal the three copper atoms lie in an approximate hemisphere about a central lanthanoid atom. Magnetic studies on 2 and two further Cu-Gd complexes show ferromagnetic coupling between the 3d and 4f metals. Consideration of these results along with magnetic data previously reported for Cu-Gd compounds leads to a correlation between the magnitude of this exchange coupling and the exponential of the Cu…Gd distance. This is the first magneto-structural correlation reported for mixed d-block/f-block metal complexes.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/chem.19950010908
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  • 7
    Electronic Resource
    Electronic Resource
    Notiz über die Synthese von 17β-Hydroxy-1-methyl-[17α-3H]-5α-androsten-(1)-on-(3)Chemische Kurzbezeichnung: Methenolon. (1968)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 101 (1968), S. 3655-3657 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19681011041
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  • 8
    Electronic Resource
    Electronic Resource
    Quantum theoretical calculations of van der Waals interactions between molecules. Anisotropic long range interactions (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 959-970 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Presenting a relatively simple ab initio method to calculate full van der Waals interaction potentials between molecules, we give rules for the optimization of basis functions which permit the reliable evaluation of second order long range interactions. Closed expressions for the long range interaction energy are derived in which the orientational dependence is simplified to the utmost. Calculations show that even for molecules which have no dipole moment, such as ethylene, the strongly anisotropic electrostatic interactions are of the same magnitude as the dispersion interactions, but also that the anisotropic (“cross”) terms in the dispersion energy are about equal in size to the corresponding “quadratic” terms. Even though these anisotropic forces cancel to a large extent in the cohesion energy of the ethylene crystal, they can have important effects on some of the other crystal properties.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110608
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  • 9
    Electronic Resource
    Electronic Resource
    Matrix elements between spin-bonded functions in a hole-particle formalism (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 609-630 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Closed formulas are given for Hamiltonian matrix elements between spin-bonded functions in a holeparticle formalism. The derivation is based on Wick's theorem and the use of Jucys diagrams. The final formulas are only slightly more complicated than those for bonded functions in a particle formalism.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280508
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  • 10
    Electronic Resource
    Electronic Resource
    Higher analytic derivatives. I. A new implementation for the third derivative of the SCF energy (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 179-199 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This is the first of a series of papers on the ab initio calculation of the second, third, and fourth derivatives of the energy with respect to nuclear coordinates. The knowledge of these derivatives yields anharmonic spectroscopic constants. Here, we present efficient formulae for the analytic evaluation of these derivatives for closed-shell SCF wave functions. We discuss our implementation of the third derivative formula, in particular the integral and vectorization procedures. Applications are reported for H2S, CHOF, and HCCF.
    Additional Material: 14 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400203
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