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  • 1990-1994
  • 1985-1989  (251)
  • 1988  (251)
  • Life Sciences  (140)
  • Biochemistry
  • 1
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 11-17 
    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 positions and orientations of water molecules in violuric acid crystals have been determined with the Metropolis Monte Carlo method. The interaction potentials between water and violuric acid needed in the simulation have been developed using ab initio calculations corrected for the basis set superposition error with the C.P. technique and fitted to atom-atom pairwise potentials. The agreement between experimental data and simulation results is good, proving that the interaction potentials can be used with confidence.
    Additional Material: 8 Ill.
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 1-10 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio SCF-LCAO-MO computations using a minimal basis set have been carried out on the acetylcholine ion in different conformations. The rotational barrier around the C9-C8-O1-C2 dihedral angle (τ1) has been also calculated: the curve presents a broad minimum. SCF calculations have been carried out on the system Ach-water at 468 different separations and/or orientations; the interaction energies were then fitted to a pair potential function used in Monte Carlo (MC) simulations of Ach water solution. The rdfs indicate a global first hydration shell with about 38 waters. Details about the hydration shell are presented. The overall MC results indicate that for the Ach ion in water solution at room temperature relative free rotation is possible around τ1, and that Ach is well represented as a large positively charged hydrated globe with a small mobile tail free of strong interactions with the surrounding water molecules.
    Additional Material: 9 Ill.
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 18-24 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: This article examines the numerical estimation of molecular surface areas within the model of overlapping atomic spheres. One has the choice of either basing the estimate on all elements that contribute to the surface, or of ignoring systematically some elements in the interatomic clefts. It is argued that the second choice, even though more approximate, implicitly improves on the model and is to be preferred. Since surface areas are not measurable, the demonstration is unavoidably roundabout, relying mostly on correlation analysis. Among the regressors occur two compounded parameters. One, ratio of the surface area of the equivalent sphere to the surface area, is interpreted as a measure of molecular globularity. It reflects the molecular axis-ratio and surface convolution. The other, ratio of the surface area to the volume, is interpreted as a measure of the global congestion of a chemical residue. Together with a measure of the local congestion at the point of attachment, it affects the steric hindrance that a residue offers. The relation between the surface area and the number of valence electrons is also discussed.
    Additional Material: 4 Ill.
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 63-66 
    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 multidimensional potential energy surface for a soluble analog of a chiral phase is computed with MM2 and MNDO. Minimum energy conformations are located. The minimum energy reaction pathway between these forms is located, and the templating ability of these phases is described.
    Additional Material: 4 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 67-74 
    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 conjugated system (E)-tiglaldoxime is the simplest example of a perillartine analog which exhibits sweetness with a taste potency greater than sucrose with almost no bitter aftertaste. In previous studies, the structure of this biologically active compound has been assumed to be planar with the C=C double bond trans to the C=N bond of the oxime moiety. In this article a conformational analysis of this molecule is reported. The results indicate that, although the trans conformer of the planar molecule is indeed the global minimum, other conformers lie within a few kilocalories of this minimum. Hence, other accessible conformations may be available for interaction with the receptor and, therefore, may be biologically active. The structural parameters obtained for this conjugated syn-oxime are nearly identical to those of (E)-acetaldoxime. This fact has implications for the transferability of these parameters to the more complicated perillartine analogs.
    Additional Material: 3 Ill.
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  • 6
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: In an earlier article8 the need was demonstrated for atomic physicochemical properties for three dimensional structure directed quantitative structure-activity relationships, and it was shown how atomic parameters can be developed for successfully evaluating the molecular octanol-water partition coefficient, which is a measure of hydrophobicity. In this work we report more refined atomic values of octanol-water partition coefficients derived from nearly twice the number of compounds. Carbon, hydrogen, oxygen, nitrogen, sulfur and halogens are divided into 110 atom types of which 94 atomic values are evaluated from 830 molecules by least squares. These values gave a standard deviation of 0.470 and a correlation coefficient of 0.931. These parameters predicted the octanol-water partition coefficient of 125 compounds with a standard deviation of 0.520 and a correlation coefficient of 0.870. There is only a correlation coefficient of 0.432 between the atomic octanol-water partition coefficients and the atomic contributions to molar refractivity over the 93 atom types used for both the properties. This suggests that both parameters can be used simultaneously to model intermolecular interactions. We evaluated the CNDO/2 gross atomic charge distribution over several molecules to check the validity of our classification. We found that the charge density on the heteroatoms in conjugated systems is strongly affected by the presence of similar atoms in the conjugation which suggests it should be incorporated as a separate parameter in evaluating the partition coefficient.
    Additional Material: 1 Ill.
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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 91-91 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988) 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 107-110 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: This article is concerned with the improvement of convergence of the iterative procedure for solving the Hartree-Fock-Roothaan equations by the dynamic “level shift” method.
    Additional Material: 2 Ill.
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  • 10
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 95-106 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Vibrational transition dipole moments and absorption band intensities for the ground state of formaldehyde, including the deuterated isotopic forms, are calculated. The analysis is based on ab initio SCF and CI potential energy and dipole moment surfaces. The formalism derives from second-order perturbation theory and involves the expansion of the dipole moment in terms of normal coordinates, as well as the incorporation of point group symmetry in the selection of the dipole moment components for the allowed transitions. Dipole moment expansion coefficients for the three molecule-fixed Cartesian coordinates of formaldehyde are calculated for internal and normal coordinate representations. Transition dipole moments and absorption band intensities of the fundamental, first overtone, combination, and second overtone transitions are reported. The calculated intensities and dipole moment derivatives are compared to experiment and discussed in the context of molecular orbital and bond polarization theory.
    Additional Material: 3 Ill.
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  • 11
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 111-124 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Molecular mechanics methods are applied to the study of neutral molecule complexation with crown ethers. Protocols for the development of parameters necessary to describe these molecule-molecule interactions are presented. Application of these methods to the study of 1:1 and 2:1 (guest:host) complexation between acetonitrile (1), nitromethane (2), malononitrile (3) and dimethylsulfone (4) reveals positive cooperativity in formation of the 2:1 complexes in isolation.
    Additional Material: 4 Ill.
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  • 12
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 125-132 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Intermediate water structures in a solution of Nα-acetyl-N-methylphenylalaninamide[Phe(amide)2] were investigated by the energy minimization method. The results show that ninety-eight water molecules hydrate Phe(amide)2 and several kinds of cyclic structures are observed. The distribution of water molecules around Phe(amide)2 agrees with the results of molecular dynamics and monte carlo studies. The distribution of cyclic structures shows that the six-membered ones are distributed mainly at the outside of the first hydration shell.
    Additional Material: 10 Ill.
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  • 13
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 133-147 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present here a protocol for the determination of oligosaccharide solution conformation from a combination of molecular mechanics calculations and NMR distance constraints treated as pseudoenergies. As an illustration of our methodology we have chosen the determination of the solution conformation of the tetrasaccharide headgroup of the glycolipid globoside. In order to test the ability of our methodology to avoid becoming trapped in local minima, we have chosen three starting structures, well displaced from one another in conformational space. The structures obtained upon convergence of the calculations with distance constraint pseudoenergies were quite similar to one another. For two of the three glycosidic linkages in globoside, the results from the calculations were virtually identical for each of the three starting structures. We also apply our protocol to a model which allows for the existence of multiple conformers in an effort to explore the possibility of conformational flexibility in the oligosaccharide headgroup of globoside.
    Additional Material: 3 Ill.
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  • 14
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 148-157 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Compression of two-electron integral data is used to reduce integral storage and I/O requirements with FPS M64 Series (formerly FPS-X64) processors. Schemes are developed and implemented in assembly language to compress floating-point values to a fixed-point accuracy, and unsigned integer numbers. The floating-point scheme stores only the significant bits of the mantissa and a short, biased exponent. The unsigned integers are packed into fixed-length fields just long enough to hold the largest value. The packing procedures are tested on FPS-164 and FPS-264 processors (since renamed M64/145 and M64/60 by FPS) and incorporated into HONDO to compress two-electron integral files. Reduction factors of 0.2-0.4 are obtained for floating-point compression and 0.3-0.5 for index packing, with typical overall factors around one-third. The advantages of improved I/O and storage efficiency are accompanied by a small increase in processor time to perform the packing and unpacking. Timing changes for HONDO are presented, and both packing schemes dramatically reduce SCF elapsed times with FPS-264 processors. It is concluded that compression effectively extends external storage capacities, improves I/O efficiency, and can reduce the elapsed time of I/O bound calculations.
    Additional Material: 7 Tab.
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  • 15
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 158-170 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We report herein, the implementation of a second-order Moller-Plesset perturbation theory (MP2) program on the IBM LCAP parallel supercomputers. The LCAP systems comprise IBM 308X hosts and 10 FPS-X64 attached processing units (APs). The APs are interconnected by a 512 Mbyte shared memory which allows rapid interprocessor communication. All the computationally demanding steps of the MP2 procedure execute efficiently in parallel. Parallel computation of two-electron integrals is accomplished by distributing the loop over shell blocks among the APs. Parallel Fock matrix formation is achieved by having each AP evaluate the contribution of its own integral sublist to the total Fock matrix. The contributions are added together on the host, and the sum diagonalized either on the host or on a single AP. The parallel implementations of the integral transformation and the MP2 calculation are less straightforward. In each case, the use of the shared memory is essential for an efficient implementation. Details of the implementations and performance data are given.
    Additional Material: 5 Ill.
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  • 16
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 188-188 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
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  • 17
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 171-187 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A method is presented for the rigorous computation of the electric potential of molecules of arbitrary shape, under the assumption of continuous linear dielectric media. The computational technique involves finding the distribution of induced polarization charge on the molecular surface, and proceeds by an application of the method of boundary elements. The surface, which separates the molecular interior (of low dielectric constant) from the highly polar solvent, is given a piece-wise analytic representation as a collection of curvilinear elements. Given a set of internal fixed charges, the distribution of polarization-charge is found as a continuous function over the surface elements, and the electric potential (including all polarization effects) is then easily computed at any point. The method is applied to a spherical interface, and to several small molecules of biological interest, including a hexapeptide. The resulting potentials show good convergence in all cases. The future application of the method to macromolecules is discussed.
    Additional Material: 14 Ill.
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  • 18
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 257-268 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An efficient algorithm for solving eigenvalue problems of type HC = SCe or FC = SCe is described. This algorithm is generally faster than conventional algorithms. That is to say, this algorithm is more than 1.8 times faster than Gram-Schmidt orthogonalization and about 8 times faster than Löwdin's S-1/2 method. This algorithm is beneficial for large molecules and molecules having a high degree of symmetry. In addition, this algorithm is more compact than conventional algorithms.
    Additional Material: 3 Tab.
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  • 19
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 269-280 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: YETI, an interactive molecular mechanics program for drug-design applications on small-molecule protein complexes, is described. To model short-range interactions in better agreement with experimental data, its force-field energy expression includes directional potential functions for H-bonds, salt linkages, and metal ligand interactions. The program works on an internal coordinate concept and uses a conjugate-gradient minimizer. YETI is available for distribution through the author. The program has been used to model details of small-molecule binding to the enzyme human carbonic anhydrase I. The impact of the directional potential functions on the geometry of H-bonds and metal-ligand interactions is discussed.
    Additional Material: 5 Ill.
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  • 20
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988) 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
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  • 21
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 244-256 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A previously published scheme for the calculation of partial atomic charges has been extended to include silicon, and has been parameterized for a range of Si—X bonds (X=C,H,O,F,Cl,Br). For the silicon-halogen and silicon-oxygen bonds, a comparison is made between charges calculated with and without the inclusion of π-bonding. An extensive data set consisting of experimental geometries and dipole moments for the silicon compounds considered is presented and this leads to the selection of standard Si—X bond lengths. The calculated dipole moments for the above compounds are in good agreement with those obtained experimentally only when the π charges are included. A comparison has also been made between the partial charges from this scheme and those obtained from computational methods using the Mulliken population analysis. There is considerable disagreement between the methods. Finally, the implications of the charges and structural data are considered in terms of application to zeolite systems.
    Additional Material: 8 Tab.
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  • 22
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 441-441 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
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  • 23
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 406-415 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A computer code based on the Givens-Householder matrix diagonalization method is used to calculate the spectra of graphs containing a large number of vertices. The code is most general in that it can handle graphs containing 200 or more vertices. Further, the code can be used to generate the spectra of weighted graphs. The program requires as input only the neighborhood table of the graph. The spectra of many graphs are generated for the first time in less than a few minutes of computer time. Applications to a number of chemical systems including two forms (foot and hand) of the recently synthesized C60 cluster and the effect of bond alternation on these systems are discussed. In addition, the spectra of square and honeycomb lattices and the characteristic polynomials of the foot and hand forms of the C60 cluster are obtained.
    Additional Material: 6 Ill.
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  • 24
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 441-441 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
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  • 25
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988) 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
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  • 26
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 424-440 
    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 PEOE (partial equalization of orbital electronegativity) procedure has been modified slightly and reparametrized for haloalkanes to calculate partial atomic charges suitable for evaluation of dipole moments and electrostatic energies in conjunction with molecular mechanics (MM2) calculations. Dipole moments of 66 haloalkanes are calculated with an average absolute deviation of 0.14 D from experimental values. The conformational energies of 40 compounds have been calculated and the agreement with experimental data is generally good and compares well with calculations by the IDME (induced dipole moment and energy) method. In addition, carbon and proton charges correlate well with C-1s core binding energies and 1H-NMR (nuclear magnetic resonance) shifts for halomethanes. The most striking benefit of treating electrostatics through a set of partial charges compared to the standard MM2 bond dipole approach is demonstrated by calculations on 1,4-disubstituted cyclohexanes, for which standard MM2 fails to predict the most stable conformation.
    Additional Material: 6 Ill.
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  • 27
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 455-459 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An algorithm for finding rings in graphs is presented. The algorithm is based on the Welch-Assembly-Gibbs algorithm of Wipke and Dyott but using the homeomorphically reduced pruned graph (the extension of HRG of Balaban et al). The algorithm is able to generate both the fundamental set of rings and all possible rings in a given graph. The time and storage needs are superior to both underlying algorithms. The CPU times of the old and new algorithms are given.
    Additional Material: 10 Ill.
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  • 28
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    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 564-577 
    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 four isomers of Si6 H6, hexasilabenzene (1), hexasilaprismane (2), hexasila-Dewar benzene (3), and tris-(disilanediyl) (4), have been investigated, using highly correlated wavefunctions in conjunction with a local pseudopotential approach. At the Hartree-Fock level 1 (D6h), 2 (D3h), and 3 (C2v) are established as minima by means of the harmonic vibrational frequencies. Inclusion of the most important correlation corrections via CI however, provokes a significant puckering of 1 resulting in a D3d structure, 7.1 kJ/mol below the planar conformer. The detailed analysis shows unambiguously that the propensity to puckering is due solely to the correlation contributions from the σ framework while correlation of the π electrons is of little relevance. Isomer 2 turns out to be the most stable of the investigated isomers lying 41 kJ/mol below 1 (D3d). Isomers 3 and 4 are more than 100 kJ/mol higher in energy. The Si—Si bond energies of 1 and 2 are determined as 251 and 176 kJ/mol, respectively.
    Additional Material: 3 Ill.
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  • 29
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988) 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
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  • 30
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    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 591-595 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Hydrogen bonding is qualitatively accounted for in the early versions of the MM2 program, but not quantitatively. Experimentally, the hydrogen bonds are somewhat shorter and stronger than calculated by MM2. This has been corrected now in MM2(87), by reducing the van der Waals radius of the hydrogen involved in hydrogen bonding for that interaction only, and by increasing the van der Waals' attraction between the hydrogen and the various electronegative atoms to which it can hydrogen bond by about 1-3 kcal/mol, depending on the particular atoms involved. It is now possible to reproduce reasonably well ab initio calculations on simple amides and the methanol dimer, and experimental data on compounds in which a hydroxyl hydrogen is hydrogen bonded to an alcohol, an alkyl chloride, or to a carbon-carbon double bond.
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  • 31
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    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 596-599 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: By use of rotation angle method a direct algorithm is derived, which determines the least-squares superposition that matches two sets of atomic coordinates. The program based on this algorithm runs fast. The solution obtained by this algorithm cannot be trapped by any local minimum. Testing examples are also presented.
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  • 32
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    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 581-590 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Hartree-Fock valence calculations have been used to study small ZnxSy, (x,y = 1-13), clusters. The aim was to develop surface models for chemisorption processes on zinc sulfide. The calculations show that proper models should have closed ring systems with x = y. The description of the adsorption site is not very critical to the size of the cluster. The coordination to the nearest neighbors is more critical and must be described accurately. The electronic structure was shown to be localized and a minimal basis set treatment gives a qualitative picture of energy and electronic structure trends. Zinc chloride is calculated to chemisorb to a surface sulfur atom with an adsorption energy of 395 to 570 kJ/mol depending on the size of the surface model and on the basis set of the valence orbitals. The adsorption geometry is found bent and virtually independent on the modelling parameters. The calculations predict free rotation of the adsorbate. The study suggests that calculations even at the simplest level are sufficient to give a qualitative picture of the zinc chloride adsorption on zinc sulfide.
    Additional Material: 7 Ill.
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  • 33
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    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 600-603 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio calculations employing a standard double-zeta basis set augmented with various polarization functions have been used to investigate the lowest energy region of the ground-state potential energy surface of the formamide molecule. Hartree-Fock calculations with only d polarization functions on the nonhydrogen atoms located two stable minima, that with geometry distorted from planarity having slightly lower energy; only one stable minimum with planar structure is found when p polarization functions on the hydrogens are included. In contrast optimizations, which account approximately for the correlation energy using second-order Møller-Plesset perturbation theory consistently favor a single slightly nonplanar minimum energy geometry.
    Additional Material: 1 Ill.
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  • 34
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    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 604-607 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: This article describes the numerical application of projection operators to restore the symmetry of molecular orbitals in self-consistent field (SCF) calculations when the symmetry is lost because of degeneracy or near degeneracy. The application of projection operators is particularly useful in cases of near degeneracies of three or more molecular orbitals, where it is difficult to find an effective algorithm for restoring the symmetry of molecular orbitals by orthonormal transformations.
    Additional Material: 3 Tab.
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  • 35
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    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 608-619 
    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 study of the qualitative and quantitative product distribution in a chemical reaction, in particular regioselectivity, is of fundamental importance. Recently, it has been shown that the regioselectivity of some Diels-Alder cycloadditions can be explained by analyzing the interrelations between electron density contours and molecular electrostatic potentials. This problem is related to a central topic of modern theoretical chemistry and biochemistry: the analysis of molecular shape. This work deals with a rigorous, algebraic method to analyze these surfaces. The procedure is based on the computation of the shape groups (symmetry-independent homology groups of algebraic topology) of the molecular surface, using either a fully analytical algorithm requiring no visual inspection, or a precise method for processing pictorial information if the latter is available. The method provides a concise description of the molecular contour surface, that can replace the usually intuitive, and somewhat subjective, visual characterization of density and electrostatic potential contours. The method is illustrated for the case of Diels-Alder reactions by considering a number of monosubstituted dienes. Extensions of the analysis to dienophiles, as well as other types of reactions are also discussed.
    Additional Material: 5 Ill.
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  • 36
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    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 627-635 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A new program named JASON2 for ab initio MCSCF calculations with large basis sets has been developed. In this program, the density-formulated super-CI CASSCF method proposed by Roos et al. was adopted in order to overcome difficult problems caused by large basis sets. The sparsity of integrals and vectorization on supercomputers were utilized as much as possible. With JASON2, we performed CASSCF calculations on a Fe-porphine complex with 232 CGTFs (contracted Gaussian-type functions). Our algorithms and timing data of the above calculations are reported.
    Additional Material: 3 Tab.
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  • 37
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 125-137 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The time delay of oxygen probe response to the signal from a fermenter makes identification of the volumetric oxygen transfer coefficient kLa by the dynamic method more complicated. A coupled model involving the transient-state oxygen balance of the fermenter together with the dynamic model of the oxygen probe must be then formulated, solved and identified.In this paper two simple models of air-lift loop fermenters have been proposed and a coupled mathematical model of the fermenter - oxygen probe system has been developed. The identification procedure was used to estimate kLa values in the fermenter with internal circulation flow on the basis of experimental measurements. A comparison of evaluated and experimental indications of the probes placed at various heights of the column proves that the model presented gives a possibility of the first-step approximation of kLa in loop fermenters.
    Additional Material: 9 Ill.
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  • 38
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 151-158 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Carrier facilitated transport of oxygen by hemoglobin in blood helps biotechnologists to create aeration systems using the phenomenon of labile bonds of oxygen for the intensification of the fermentation processes.This paper discusses the mechanism and the kinetics of oxygen mass transfer in the presence of carriers.For the modelling of the oxygen transport the corresponding system of differential equations of oxygen balance is used.The results presented here show the utility of carriers for the intensification of the production of SCP, enzymes and antibiotics.
    Additional Material: 6 Ill.
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  • 39
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 169-175 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The lipolytic activity of microorganisms and substrate specificity of lipases are described. The applications of these enzymes in various industrial processes are discussed.
    Additional Material: 2 Ill.
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  • 40
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
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  • 41
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 241-247 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Anaerobic degradation of a model waste water was investigated in two different types of fermenters (filter and hybride filter) under batch and continuous conditions. Gas production, COD removal, formation of fatty acids and the CoF420-content of the biomass were monitored. At both modes of action the filter showed more process stability.
    Additional Material: 3 Ill.
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  • 42
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 258-258 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 43
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 427-433 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: New developments in the aspect of plant tissue cultivation of an important pharmaceutical species are discussed. There are some pathways of production cell cultures of Valeriana officinalis on agar and liquid media. The aim is to obtain suspension cultures able to produce biological active substances of the group of valepotreates as well as some new substances eventually. We gave a morphological characteristic of the different aggregated and differentiated suspension cultures.
    Additional Material: 8 Ill.
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  • 44
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 435-444 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The experimental technique for measurement of microbial culture heat evolution directly in fermenter has been described and its correctness analysed. Heat-to-oxygen ratio, Q0, of synchronized yeast culture in the absence of fermentative metabolism has been found to be practically independent of a cell cycle phase and close to the theoretical constant predicted by the mass-energy balance theory. The collection of literature data on the heat-to-oxygen ratio is given. Energetic properties of cell biomass are discussed on the basis of the obtained and the surveyed values of Q0.
    Additional Material: 1 Ill.
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  • 45
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: A HPLC technique for the analysis of organic acids in the production of α-ketoglutaric acid was developed. The method was applied and optimized for the quantitative determination of citric acid, pyruvic acid, isocitric acid and α-ketoglutaric acid in fermentation solutions.As microorganism the yeast Yarrowia lipolytica and as substrates glucose or paraffins were used.The chromatographic separations were carried out by means of 50 and 100 × 8 mm i.d. glass columns packed with an anion-exchange resin based on an 8% cross-linked polystyrene-divinylbenzene copolymer.The relative errors ranged from 2.1% (α-ketoglutaric acid) to 5.2% (isocitric acid). The percent recovery values varied between 94.4% (isocitric acid) and 107.7% (pyruvic acid).The contents of organic acids in fermentation solutions after the microbial synthesis based on paraffins or glucose were compared.
    Additional Material: 5 Ill.
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  • 46
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 87-92 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: SO2emissions arising by burning of coal represent an important ecological problem. Therefore, in international scale it is worked today in the development of techniques for solving this problem. A possibility consists in the microbial conversion of sulphur compounds of coal before its burning into compounds which not produce SO2 by burning. Sulphur is bound in inorganic and organic form in coal. The composition may strongly differ in dependence on the kind of coal and its deposit. For the bioconversion of different sulphur compounds specific microorganisms were used. The paper gives an overview about the situation and the tendencies of the research in this field and also some informations of our own research.
    Additional Material: 3 Tab.
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  • 47
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
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  • 48
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 111-111 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
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  • 49
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 138-138 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 50
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 139-146 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The task of multicriterial optimization is solved for column bioreactors. The alternative criteria are the minimum of expense and the maximum of productivity of the bioreactor. The local criteria are calculated for evenly distributed nonrandom points in the space of variable parameters. A compromise evaluation of the column reactor efficiency is given.
    Additional Material: 3 Ill.
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  • 51
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 168-168 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
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  • 52
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 188-188 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
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  • 53
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 206-206 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
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  • 54
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 207-207 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
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  • 55
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
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  • 56
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 285-289 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: From different fungal genera some mutant strains were selected which in cellulase formation exhibit reduced catabolite-repression related to several soluble carbon sources. The cellulase production by these mutant strains on the basis of soluble carbon sources is possible if a fed-batch-technique is used for feeding the substrate.The optimum procedure is an oscillating-fed-batch-technique (OFB) with feed-back-controlled intermittent addition of the substrate. The substrate concentration in the medium is adjusted in such a manner to realize oscillations between a limitation for mycelium growth and non-limiting conditions under a substrate concentration which is yet below the repressing concentration for cellulase formation. A suitable feed-back-parameter for the control of substrate addition is the specific CO2-formation of the mycelium.Using OFB the growth in cellulase activity is nearly proportional to the feeded substrate whereas the growth in mycelium is reduced. The productivity of cellulase formation is enhanced in comparison to continuous substrate addition as well as under limiting and non-limiting conditions for growth of mycelium.
    Additional Material: 3 Ill.
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  • 57
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    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
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  • 58
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
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  • 59
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The oxygen uptake rate (OUR) was studied in a solid state fermentation process of dried citrus peel with the strain Aspergillus niger QH-2 in order to obtain the growth estimation of the microorganism in the system.The relationship between OUR, the maintenance coefficient (m) and the yield for oxygen consumption YO2 allows the estimation of the biomass rate if we consider that both parameters are not constants in some periods of the process.It was estimated that in the first 24th the strain has an specific growth rate of 0.174 h-1 with values for YO2 and m in the order of 2.84 g-cell/g-oxygen and 0.006 g-oxygen/g-cell ·h respectively.
    Additional Material: 1 Ill.
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  • 60
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Simultaneous utilization of methanol and glucose by Hansenula polymorpha (Torulopsis sp.) MH 26 results in an increase in growth yield of up to 18% in dependence of the mixing proportion. The distribution of carbon from 14C-methanol into biomass and carbon dioxide was investigated. The distribution pattern was strongly influenced by the mixing proportion showing that methanol plays an increasing role as an energy donor as the glucose content in the mixture increased. Due to these data and verified by theoretical considerations the effect on growth yield was discussed to be caused by an interconnection in the conversion of the individual substrates. This is attributed to glucose delivering the acceptor for C1-assimilation and resulting in a more efficient utilization of glucose carbon on the one as well as the energy content of methanol on the other hand.
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  • 61
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 335-340 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Industrial processes of cultivation of aerobic microorganisms are characterized by too small transportation rates of oxygen from a gas into a cell. The search for new ways of productivity increase by means of intensification of oxygen mass transfer in the fermentation process is of great importance.The possibilities for use of chelate transition metal complexes (CTMC) capable of binding oxygen in biosynthetic processes have been studied.The formation of labial complex of the studied substances with oxygen is shown by spectrophotometry. The increase of the oxygen delution rate in water in the presence of CTMC is shown by physical absorbtion method. The rate increase of oxygen mass transfer from gas into liquid is calculated on the base of the sulphite method.The use of CTMC in the role of oxygen carriers in the yeast cultivation leads to the biomass increase up to 20%.
    Additional Material: 4 Ill.
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  • 62
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 349-355 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The aim of the investigations was to obtain  -  from the parent strain Aspergillus niger A.n. 33  -  selectants with an increased ability of cellulolytic enzymes biosynthesis. Own selection methods allowed to receive two selectants A.n. 33/2 and A.n. 33/20 characterized by enhanced activities of saccharifying cellulase (respectively 0.11 and 0.14 FPU/cm3), endo-beta-1,4-glucanase (15.4 and 21.8 U/cm3) and cellobiase (0.6 and 1.4 IU/cm3) as compared with the parent strain (FPA  -  0.09 IU, CMC  -  8.2 U and CB  -  0.1 IU/cm3). Moreover, the selectants differed in shape and size of conidial heads, in shape and colour of conidia, as well as in structure and shape of hyphae. Enzyme preparations obtained after ultrafiltration of liquid cultures were characterized by following activites: FPA-4-16 IU, CMC  -  900-1800 U, CB  -  60-120 IU and xylanase  -  250-280 IU/cm3.
    Additional Material: 3 Ill.
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  • 63
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    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: No Abstracts.
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  • 64
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 385-385 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: No Abstracts.
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  • 65
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    Acta Biotechnologica 8 (1988), S. 553-556 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: D,L-Ethionine was added in varying concentrations (0.1-1 mM) to two cell suspension cultures of Ruta graveolens. Growth, alkaloid formation and activities of some shikimate pathway-specific enzymes in these cultures were estimated. Also the effect of ethionine on shikimate pathwayspecific enzymes under in vitro conditions was followed. Growth is only slightly inhibited in supplemented cultures. Alkaloid formation is drastically reduced in a low-producing and to a lesser extent in the high producing cell line by ethionine. Activities of DAHP synthase, chorismate mutase, and anthranilate synthase in the presence of ethionine are in different Ruta strains to a varying degree affected.
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  • 66
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    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: No Abstracts.
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  • 67
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    Acta Biotechnologica 8 (1988), S. 560-560 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: No Abstracts.
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  • 68
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    Acta Biotechnologica 8 (1988), S. 99-102 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: A biobattery of a new type in which pH difference between two media serves as a source of free energy is described. The ability of some algae and other water plants to change markedly the pH of their surroundings according to the light conditions can be used to maintain two solutions at widely differing pH values. Electrical energy may be obtained from this source as a by-product to biomass production.
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  • 69
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    Acta Biotechnologica 8 (1988), S. 112-112 
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    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
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  • 70
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    Acta Biotechnologica 8 (1988), S. 124-124 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
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  • 71
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: No Abstracts.
    Type of Medium: Electronic Resource
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  • 72
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 388-388 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: No Abstracts.
    Type of Medium: Electronic Resource
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  • 73
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 391-391 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: No Abstracts.
    Type of Medium: Electronic Resource
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  • 74
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 401-405 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: It is shown that Ca- and Al-pectate gel beads prepared by use of high molecular weight polygalacturonic acid (viz. polygalacturonic acid having a high STAUDINGER index) are well suited for cell immobilization. The pectate beads are much more insensitive to those ions and chemical agents which destructively act on alginate beads (such as phosphate, citrate, gluconate, lactate as well as a high excess of sodium, potassium, and/or ammonium ions), even without addition of gelling cations to the liquid phase.
    Type of Medium: Electronic Resource
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  • 75
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: A fungal strain suitable for protein enrichment of starchy raw materials was selected by evaluation of the growth rate, results of protein biosynthesis in solid state fermentation (SSF) and assessment of fungal biomass. The strain Aspergillus oryzae A.or. 11 selected for further studies was characterized by the radial growth rate Kr of about 300 μm/h and by the specific growth rate μ of about 0.100 h-1. Fungal biomass contained about 32% of crude protein in dry matter. The digestibility of this protein in vitro was close to 75%. Protein analysis for amino acids showed that the content of exogenous amino acids approached that in protein of the FAO standard. As a result of 34  -  h culture of this strain in solid medium, net protein increased by about 5.0 g/100 g of starting medium d.m. at the cost of decomposition of about 20 g carbohydrates.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 76
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The present paper deals with almost wasteless technologies of pretreatment and obtaining of sugars and biomass from straw and potato tops. Several variants ensure a 1 t of straw per hour productivity using original auger reactors 290 and 150 mm in diameter. The authors have studied the submerged and solid state cultivation of various microorganisms applying the obtained substrates.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
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  • 77
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 78
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 71-76 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: A method for the photometric measurement of dehydrogenase activities with the redox dye phenazine methosulphate at a fixed biomass concentration was applied for the investigation of idiophasic product synthesis. It was found that in citric acid fermentation by Yarrowia lipolytica which is characterized by a well defined separation into tropho-and idiophase the magnitude of product synthesis rates corresponds to the level of dehydrogenase activity at the end of the trophophase. In cellulase production by Trichoderma reesei the tropho-and idiophase are not well defined but a rise of dehydrogenase activity in the course of the idiophase is likely to correspond to an increase of the cellulase formating rate. The significance of the relation of dehydrogenase activity to production rates for monitoring industrial fermentations is discussed.
    Additional Material: 3 Ill.
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  • 79
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 259-267 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The extend of non-enzymatic browning and ascorbic acid loss during air drying of a slab are predicted by computer, utilizing moisture and temperature dependencies of reaction kinetics together with simulated data for either averaged moisture contents. Results show that the extend of quality loss is a function of the drying parameters.The computer model is useful for the optimization of quality retention during dehydration of biotechnological products and foods.
    Additional Material: 3 Ill.
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  • 80
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 283-283 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 81
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 82
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988) 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 83
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 21-27 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: A fed-batch cultivation method was elaborated which 1. warrants simultaneous consumption of glucose and formate, 2. is easy to employ and provides reproducible results, 3. gives information about the role of formate in yeast growth, 4. results in almost identical conditions for parallel cultures on glucose and glucose/formate. The method was applied to Hansenula polymorpha and Saccharomyces cerevisiae. Relevant results were obtained and were comparable to those found previously under chemostatic conditions. Thus, the method is considered suitable for comparative investigations of yeast growth on glucose/formate to demonstrate the role of formate as an additional energy donor.
    Additional Material: 4 Ill.
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  • 84
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 39-45 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Investigations were conducted into the potential use of enzyme hydrolysed cassava whey for ethanol production by Saccharomyces cerevisiae Aspergillus niger grown on whct bran was used as crude enzyme source to saccharify the whey starch. The whey with an initial HCN concentration of 54.0μg/ml was fermented at pH 4.5 and 30°C in a one-step process to produce ethanol. A maximum ethanol concentration of 4.5% (v/v) was obtained in 120 h with a decrease in HCN level to 4.0 μg/ml. In a two-stage fermentation, in which the raw whey was pre-hydrolysed and under the same fermentation conditions, the unsterilized hydrolysate yielded alcohol content of 5.5% (v/v), while the sterilized hydrolysate gave higher alcohol yield, 7.5% (v/v), in 48 h. No HCN was detected in the fermented liquour at the end of the two-stage process.
    Additional Material: 6 Ill.
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  • 85
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 55-69 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The authors studied the action of inhibitor oxidation (antioxidant) reaction in the processes of cell proliferation.The data represented here concerned with the stimulating influence of antioxidants on the growth of microorganisms. Special consideration is given to the increase of biomass yield, productivity and yeast amount per substrate.This work established that synthetic antioxidants are able to carry out functions of natural antioxidants in growing cells.
    Additional Material: 6 Ill.
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  • 86
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 76-76 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 87
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 93-98 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The relative constancy of ATP content per unit of dry biomass in different microorganisms enables to use the specific, sensitive and quick luciferin-luciferase method for ATP assay for indirect quantitation of microbial biomass by measuring the ATP content in biomass samples.The aim of this work was to investigate the feasibility of using the ATP concentration for the monitoring of the growth of Escherichia coli K 12 W 3350 in different cultivation conditions. Statistically significant high correlation coefficients (r 〉 0.9) between the ATP content (ATP/ml) and the other growth characteristics examined showed that the ATP content of the culture is as suitable characteristic as the optical density of the culture, total cell number per ml or total cell volume per ml for the monitoring of the growth of E.coliin batch culture in mineral medium with glucose at different growth temperatures (27-42 °C) as well as in fed-batch culture.
    Additional Material: 2 Ill.
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  • 88
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 103-110 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: This paper describes our experience with the use of high performance liquid chromatography in the analysis and preparation of several NAD-dependent dehydrogenases and oxygen-dependent oxidases. The chromatographic materials tested were from Pharmacia (Sweden), LKB (Sweden) and Lachema (Czechoslovakia), the columns were attached to the fast protein liquid chromatographic (FPLC) system from Pharmacia. The preparative use of high performance ion exchange, molecular sieve and hydrophobic interaction chromatographies as well as of chromatofocusing made it possible to prepare tens of milligrams of completely pure enzymes in several hours. In most cases a combination of two high performance methods was sufficient to yield a homogeneous enzyme. The purified enzymes were used as analytical reagents for determining the concentrations of several metabolites and activities of some enzymes. A biotechnological application of immobilized alcohol dehydrogenase for the production of reduced nicotineadenine dinucleotide from the oxidized form of the coenzyme is discussed in a greater detail.
    Additional Material: 3 Tab.
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  • 89
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 90
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 189-196 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The detailed thermal decomposition characteristics of several amino acids in different fase state  -  dry and moist crystals (Trp, Arg HCl, Lys HCl), water solutions (Trp) are determined. It is found that thermodecomposition of Trp in water solutions is inhibited by Na2S2O3 and oxyethylidendiphosphonic acid.The method of finding optimal control parameters (temperatur of moist crystals, heating surfaces, drying agent) during amino acid drying on the bases of their thermodecomposition kinetics is given. The received results can be used for technolodical optimization of different stages of amino acid extraction and concentration processes.
    Additional Material: 2 Ill.
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  • 91
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Suitable and optimized chromatographic separation systems for HPLC analyses of mono-, di- and oligomeric carbohydrates, organic acids (e.g. gluconic acid, α-ketoglutaric acid), phospholipids (PE, LPE, LPC, PC, SPH) and neutral lipids (squalene, cholesterol) are demonstrated.Applications of HPLC technique are separation examples of sugars from hydrolyzed starches which were isolated from potatos, calculations of organic acids in fermentation mediums and determinations of neutral lipids and phospholipids which were isolated from microbial biomass.The liquid chromatographic separations are based on self-packed highly efficient (approximately 80 000 theoretical plates per meter, N/m) glass columns.
    Additional Material: 8 Ill.
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  • 92
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988) 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 93
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 224-224 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 94
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 95
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 233-240 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The gelpermeation chromatography of sodium ligncsulfonates with bidistilled water as an eluent is influenced by the volume expansion of the polyelectrolyte, by the negative changes of the gels, and by the inclusion effect so markedly that true conclusions on the molecular weight distribution of sodium lignosulfonate cannot be drawn. Using electrolytes as an eluent these irregularities can be avoided. Polydispersity of these macromolecules however prevents separation into discrete peaks. As a result of this behaviour changes of molecular weight distribution are only poorly recognized. Therefore, on studying biotransformation of lignosulfonic acids we purpose to use gels by which one part of the lignosulfonates is excluded, and biotransformation may be controlled by the ratio of excluded part of the lignosulfonates to that part retarded by the gels.
    Additional Material: 6 Ill.
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  • 96
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 97
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 268-268 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 98
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 275-283 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: We describe a family of two-state microbial growth models, in which growth and maintenance are assigned to two different cell states. The way of splitting periodic solutions for low dilution rates of a continuous fermentation is shown. The existence of these periodie solutions is mainly influenced by the properties of substrate consumption, which the maintenance rate in the second cell state amounts to.
    Additional Material: 2 Ill.
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  • 99
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 290-290 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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  • 100
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    Berlin : Wiley-Blackwell
    Acta Biotechnologica 8 (1988), S. 293-293 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
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