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  • molecular dynamics  (2)
  • Cell & Developmental Biology
  • FLUID MECHANICS AND HEAT TRANSFER
  • ddc:330
  • 1995-1999  (4)
  • 1
    Electronic Resource
    Electronic Resource
    The third leg: Molecular dynamics simulations of lipid binding proteins (1999)
    Springer
    Molecular and cellular biochemistry 192 (1999), S. 143-156 
    Details
    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
    URL: http://dx.doi.org/10.1023/A:1006818203334
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Bacteriorhodopsin α-helices in lipid settings: Insights for structure prediction (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 69 (1998), S. 105-116 
    Details
    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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    Paper (German National Licenses)
  • 3
    Electronic Resource
    Electronic Resource
    Human senescence (1996)
    New York, NY : Wiley-Blackwell
    BioEssays 18 (1996), S. 1009-1016 
    Details
    ISSN: 0265-9247
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Human life expectancy has increased dramatically through improvements in public health, housing, nutrition and general living standards. Lifespan is now limited chiefly by intrinsic senescence and its associated frailty and diseases. Understanding the biological basis of the ageing process is a major scientific challenge that will require integration of molecular, cellular, genetic and physiological approaches. This article reviews progress that has been made to date, particularly with regard to the genetic contribution to senescence and longevity, and assesses the scale of the task that remains.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bies.950181211
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  • 4
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    Effect of turbulence models on criticality conditions in swirling flows (1995)
    In:  CASI
    Details
    Publication Date: 2013-08-31
    Description: The critical state of vortex cores downstream of vortex breakdown has been studied. Base vortical flows were computed using the Reynolds-averaged, axisymmetric Navier-Stokes equations. Standard K - epsilon, RNG and second-order Reynolds stress models were employed. Results indicate that the return to supercriticality is highly dependent on the turbulence model. The K - epsilon model predicted a rapid return of the vortex to supercritical conditions, the location of which showed little sensitivity to changes in the swirl ratio. The Reynolds stress model predicted that the vortex remains subcritical to the end of the domain for each of the swirl ratios employed, and provided results in qualitative agreement with experimental work. The RNG model produced intermediate results, with a downstream movement in the critical location with increasing swirl. Calculations for which area reductions were introduced at the exit in a subcritical flow were also performed using the Reynolds stress model. The structure of the resulting recirculation zone was altered significantly. However, when area reductions were employed within supercritical flows as predicted using the two-equation models, no significant influence on the recirculation zone was noted.
    Keywords: FLUID MECHANICS AND HEAT TRANSFER
    Type: NASA. Lewis Research Center, The Sixth Annual Thermal and Fluids Analysis Workshop; p 163-173
    Format: application/pdf
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    NASA TECHNICAL REPORTS
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