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  • 1995-1999  (3)
  • molecular dynamics  (2)
  • 39B99  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Springer
    The journal of Fourier analysis and applications 5 (1999), S. 589-597 
    ISSN: 1531-5851
    Keywords: 42C15 ; 39B99 ; multivariate ; nonhomogeneous ; refinement
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract We give necessary and sufficient conditions for the existence and uniqueness of compactly supported distribution solutionsf=(f 1,...,f r)T of nonhomogeneous refinement equations of the form $$f(x) = h(x) + \sum\limits_{\alpha \in A} {c_\alpha f(2x - \alpha )(x \in R^s )} $$ , where h=(h1,...,hr)Tis a compactly supported vector-valued multivariate distribution, A⊂Z+ s has compact support, and the coefficientsc α are real-valued r×r matrices. In particular, we find a finite dimensional matrix B, constructed from the coefficientsc α of the equation (I−B)q=p, where the vectorp depends on h. Our proofs proceed in the time domain and allow us to represent each solution regardless of the spectral radius of P(0):=2−s∑c α , which has been a difficulty in previous investigations of this nature.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Molecular and cellular biochemistry 192 (1999), S. 143-156 
    ISSN: 1573-4919
    Keywords: molecular dynamics ; LBP ; FABP ; structure-function ; protein-lipid interactions ; rational drug design
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Chemistry and Pharmacology , Medicine
    Notes: Abstract Molecular dynamics computer simulations can provide a third leg which balances the contributions of both structural biology and binding studies performed on the lipid binding protein family. In this context, these calculations help to establish a dialogue between all three communities, by relating experimental observables with details of structure. Working towards this connection is important, since experience has shown the difficulty of inferring thermodynamic properties from a single static conformation. The challenge is exemplified by ongoing attempts to interpret the impact of mutagenesis on structure and function (i.e. binding). A detailed atomic-level understanding of this system could be achieved with the support of all three legs, paving the way towards rational design of proteins with novel specificities. This paper provides an outline of the connections possible between experiment and theory concerning lipid binding proteins.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 69 (1998), S. 105-116 
    ISSN: 0020-7608
    Keywords: bacteriorhodopsin ; protein: lipid interactions ; α-helices ; molecular dynamics ; membrane protein tertiary structure prediction ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The two-stage model of membrane protein folding predicts that isolated transmembrane α-helices form stably in the bilayer before coming together to form the fully functional protein. Insight into the molecular implications of this model are possible with detailed molecular dynamics calculations. Thirty molecular dynamics simulations of both individual and pairs of α-helices from bacteriorhodopsin were calculated with the CHARMm program. This data base will continue to grow and expand. Already, differences between identical helices in different media and different helices in the same media have been found. The current results are summarized in this contribution.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 105-116, 1998
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
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