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  • Articles  (41)
  • Two-dimensional polyacrylamide gel electrophoresis  (29)
  • Computational Chemistry and Molecular Modeling  (12)
  • Wiley-Blackwell  (41)
  • 1
    Electronic Resource
    Electronic Resource
    Lattice dynamics with second-neighbor interactions. III. Green's matrix (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 189-211 
    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: The theory of pth-order singular differential equations is adaptable to the study of the system of recurrence relations occurring in the problem of a one-dimensional chain with pth-neighbor interactions. By using Green's formula, a mapping is defined between the space Vn of eigenvectors to the dynamical matrix and the symplectic space V2p of boundary conditions for the recurrence equations. The properties of the resolvent are obtained from an analysis of the solutions of a system of inhomogeneous equations and Green's matrix is constructed for the case of standard Sturm-Liouvilletype boundary conditions. The Weyl surface is discussed and its properties used for the construction of square summable sequences which in turn can be employed in expansion formulas. The generalization of Weyl's m-function in the second-order case (p = 1) becomes for p ≥ 2 a p × p matrix M(λ), where λ is a complex parameter. The imaginary part Im {M(λ)} is related to the spectral properties and serves as basis for the discussion of different concepts of spectral density for the normal modes of lattice dynamical problems. An important practical result is the equation M = -Ψa-1Φa valid in the limit point case, generalizing the corresponding second-order formula.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110202
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  • 2
    Electronic Resource
    Electronic Resource
    Using group (or Loge) functions to explore the transferability of chemical bonds (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 415-425 
    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: The transferability of bonds in a set of small molecules has been explored. The molecular wave-functions have been calculated from the group (or loge) function method, via a construction based on Gaussian functions. The transferability is very good and the effect of lone pairs on adjacent bonds has been analysed. Furthermore, a very simple procedure has been proposed to estimate the frontiers of the bonds.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110305
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  • 3
    Electronic Resource
    Electronic Resource
    Surface states in deformed and perturbed diatomic crystals (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 553-561 
    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: The electronic properties of a one-dimensional diatomic crystal have been analyzed by using the MO-LCAO method in the tight binding approximation, with mathematical techniques involved in setting up and solving difference equations. The approach gives the exact sets of analytic solutions for both localized and nonlocalized states. The theory of surface states is developed as a characteristic value problem. To illustrate the method the surface states for a semiinfinite crystal which contains a local imperfection at the surface were examined. It appears that this method has advantages over previous methods developed to solve surface problems in crystalline lattices.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360503
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  • 4
    Electronic Resource
    Electronic Resource
    Lattice dynamics with second neighbor interactions. II. Green's formula (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 191-216 
    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: A satisfactory definition of spectral density for the normal modes of lattice dynamics problems requires the study of singular recurrence relations which is carried out in detail for one-dimensional chains with pth neighbor interactions. The relationship of transfer matrices to the dynamical matrix is explored in order to obtain Green's formula. By using Green's formula, a mapping is defined between Vn, whose basis is formed from the normal modes of vibration of an n-particle chain, and V2p, which is the space of boundary conditions for the recurrsion equations. Most of the properties of this mapping may be deduced from a symplectic bilinear form in V2p which is associated with the Hermitean inner product in Vn. This symplectic form defines a geometry which is invariant under the recursion relation, as well as canonical initial and boundary conditions, and a maximal isotropic subspace which may be used to determine square summability of the normal modes and the spectral density in the limit as the number of particles becomes infinite.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100202
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  • 5
    Electronic Resource
    Electronic Resource
    Approximate solutions of Heisenberg Hamiltonians (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 903-925 
    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: Even when each atom of a 2n-center cluster or molecule only brings one active electron in one atomic orbital, the size of the Heisenberg Hamiltonian matrix increases as C2nn. Simple truncations of this matrix would result in size consistence defects, as evident from the isomorphism between Heisenberg and configuration interaction (CI) matrices. Geometry-dependent Heisenberg Hamiltonians derived from accurate ab initio calculations on the two-center systems have proved to be very efficient for conjugated hydrocarbons and for alkali metals; in order to apply this approach to intermediate size systems (10-20 centers), a rational procedure is proposed consisting of the selection of a truncated set of determinants (of low energy) and a dressing of the truncated Hamiltonian matrix under the perturbation of the other determinants. The second order dressing is analogous to a so-called “shift Bk procedure” or Generalized Degenerate Perturbation theory and is weakly dependent on an E0 parameter. Tests performed on various 8- and 10-atom systems show the accuracy of the procedure. An iterative selection of the truncated basis set and proper choices of the E0 values allow one to obtain the whole lower part of the spectrum. The calculated geometries are satisfactory. Some preliminary applications are reported concerning the C12H14 dodecahexene linear chain, perfectly fitting with previous extrapolations.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310606
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  • 6
    Electronic Resource
    Electronic Resource
    Ladder operators for central potential wave functions from the algebraic representation of orthogonal polynomials (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 155-164 
    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: A general algebraic procedure that yields to raising and lowering operators for the solutions of second-order differential equations is presented. The method is illustrated by applying it to the differential equations of Hermite and Laguerre polynomials. Taking advantage of the algebraic representation of these polynomials, the ladder operators for harmonic oscillator and hydrogen atom wavefunctions are straightforwardly deduced without resorting to specialized factorizations. The proposed algebraic approach can be extended to the determination of new sets of ladder operators that could be used in the calculation of matrix elements in specific applications.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400818
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  • 7
    Electronic Resource
    Electronic Resource
    Investigating the possibility of simultaneously finding an electron-hole and an electron-pair in a molecule: Delocalization, competition of ionic vs. covalent character, and related effects in push-pull ethylenes (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 337-362 
    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 work examines the possibility of finding an electron-hole and an electron-pair simultaneously in a π-system substituted by an electron-donating (NH2) and/or electron-withdrawing (NO2) group. The contributions of various ionic [(+), ( ↑ ↓ )] structures are calculated from ab initio SCF-CI wave functions, using a recently developed general multielectron population analysis. The molecules studied are two monosubstituted ethylenes, aminoethylene and nitroethylene, and a disubstituted ethylene, the 2-nitroethenamine (push-pull ethylene) in its two configurational forms. The influence of the NH2 and/or NO2 group in delocalization and ionic (vs. covalent) character of the C=C double bond are investigated, along with examining the experimental chemist formalism of electron-pair “displacements” in several resonance structures. Analysis of mutual dependence of an electron-hole and an electron-pair, at short and long distances, leads to the conclusion that a push-pull π-system can stimulate the simultaneous existence of an electronhole and an electron-pair even for nonvicinal positions. The relationship between the electronpair distributions and contributions of the corresponding structures are also examined; the effects of electronic correlation are analyzed as well. © 1992 John Wiley & Sons, Inc.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440304
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  • 8
    Electronic Resource
    Electronic Resource
    Phenotyping of apolipoprotein E using immobilized pH gradient gels for one-dimensional and two-dimensional separations (1995)
    Weinheim : Wiley-Blackwell
    Electrophoresis 16 (1995), S. 1184-1186 
    Details
    ISSN: 0173-0835
    Keywords: Apolipoprotein E ; Immobilized pH gradient ; Phenotyping ; Immunoblotting ; Two-dimensional polyacrylamide gel electrophoresis ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Chemistry and Pharmacology
    Notes: Apolipoprotein E (apo E) is a normal component of several classes of plasma lipoproteins. Apo E phenotypes are closely related to total cholesterol, low density lipoprotein (LDL)-cholesterol and apo B concentration. The apo E 2/2 phenotype is related to the type III hyperlipoproteinemia due to the defective binding of apo E-2 to the hepatic receptors. The apo E 4/4 phenotype has been reported to be present in most elderly people suffering from the Alzheimer disease, and is associated with increased risk of coronary heart disease and Creutzfeld-Jakob disease. Therefore, apo E phenotyping is essential. The method described here uses a precast immobilized pH gradient, avoids time-consuming separation of lipoproteins from plasma, needs no pretreatment with neuraminidase and involves highly sensitive enhanced chemiluminescence for visualization. Therefore it has many advantages over previously published methods.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/elps.11501601196
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  • 9
    Electronic Resource
    Electronic Resource
    The yeast SWISS-2DPAGE database (1996)
    Weinheim : Wiley-Blackwell
    Electrophoresis 17 (1996), S. 556-565 
    Details
    ISSN: 0173-0835
    Keywords: Yeast ; SWISS-2DPAGE ; Two-dimensional polyacrylamide gel electrophoresis ; Protein database ; Protein mapping ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Chemistry and Pharmacology
    Notes: The systematic sequencing of the yeast genome will soon be completed. A new challenge has been launched by the EUROFAN (European Functional Analysis) project whose goal is to elucidate the physiological and biochemical function of newly discovered open reading frames (ORF) from yeast. One of the approaches is to use protein-based technologies such as two-dimensional gel eletrophoresis and protein identification in order to establish a yeast reference map. Modified protein patterns can be compared to the reference map which hopefully will help identify changes related, for example, to growth processes or developmental events. This paper describes the yeast SWISS-2DPAGE database in which charge separation was obtained using immobilized pH gradient (IPG). Proteins identified by gel comparison, amino acid composition analysis and/or microsequencing are recorded and described in an accessible uniform format. We have identified more than one hundred polypeptides, several of which were newly mapped. In addition, the yeast SWISS-2DPAGE database can be freely accessed through the World Wide Web (WWW) network on the ExPASy molecular biology server.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/elps.1150170326
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  • 10
    Electronic Resource
    Electronic Resource
    Spermatocytes and round spermatids of rat testis: The difference between in vivo and in vitro protein patterns (1997)
    Weinheim : Wiley-Blackwell
    Electrophoresis 18 (1997), S. 548-552 
    Details
    ISSN: 0173-0835
    Keywords: Testis ; Spermatogenesis ; In vitro translation ; Two-dimensional polyacrylamide gel electrophoresis ; Two-dimensional polyacrylamide gel electrophoresis ; Protein map ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Chemistry and Pharmacology
    Notes: During mammalian spermatogenesis meiotic cell division and spermiogenesis occurs. Gene expression during this process is temporally regulated at the transcriptional and translational levels but the mechanisms are not well understood. In this publication we have investigated the synthesis of proteins in vitro to detect the proteins with a high metabolic turnover and to compare them with the in vivo protein map. RNA of spermatocytes and round spermatid cell populations, purified by centrifugal elutriation, and total testis was isolated. The poly A+ mRNA fraction was translated using a rabbit reticulocyte lysate. The translation products were separated by two-dimensional (2-D) gel electrophoresis using nonlinear 3.5-10 immobilized pH gradients for the first-dimensional separation. The gels with 35S-translated proteins were transferred onto polyvinylidene difluoride (PVDF) membranes and scanned using a phosphorimager. A highly reproducible and complex protein pattern was obtained using this methodology. Only rat testis messages were translated. Using Melanie 2 software we could compare and detect more than 1000 proteins on 2-D radioactive images. Some changes could be observed in protein expression between the different cell types but they were not statistically significant. The comparison between the 2-D rat testis map and the in vitro translated patterns show no matching between any spots. This result suggests that the post-transcriptional modifications occurring in the reticulocyte system are not the same as those that occur in vivo in the testis. Rabbit reticulocyte proteins were detected by staining PVDF membranes with colloidal gold. Rat testis and reticulocyte patterns were completely different.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/elps.1150180335
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