MD simulations of total X-ray scattering in protein crystals
نویسندگان
چکیده
منابع مشابه
Alamethicin in lipid bilayers: combined use of X-ray scattering and MD simulations.
We study fully hydrated bilayers of two di-monounsaturated phospholipids diC18:1PC (DOPC) and diC22:1PC with varying amounts of alamethicin (Alm). We combine the use of X-ray diffuse scattering and molecular dynamics simulations to determine the orientation of alamethicin in model lipids. Comparison of the experimental and simulated form factors shows that Alm helices are inserted transmembrane...
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für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...
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The X-ray study of protein crystals is a difficult and highly specialized field. Eventually, when the structure of a few proteins has been unraveled, the results will be of vital interest to ensytiologists, since they should give information about the spatial arrangement of the “active site” of the enzyme. But meanwhile X-ray methods will have only a secondary interest for enzymologists. The eq...
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Lundbaek et al. estimated the ratio of the volume of the lipid and the decane annulus VH to the aqueous volume VA as VH/VA ≈ 0.001. The hydrocarbon/aqueous partition coefficient K gives the ratio of concentration of bioflavinoid in hydrocarbon cH to its aqueous concentration cA as cH/cA=K. Therefore, the ratio of the amount of bioflavinoid in the hydrocarbon region BH to the amount in the aqueo...
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This work reports the effects of the bioflavinoids genistein and daidzein on lipid bilayers as determined by volume measurements, X-ray scattering, and molecular dynamics simulations. The experimental and simulated total molecular volumes were found to be in outstanding agreement with each other before the addition of genistein and daidzein and also after their addition. Both bioflavinoids inse...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations and Advances
سال: 2019
ISSN: 2053-2733
DOI: 10.1107/s010876731909929x