Baltzar Stevensson

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Gaussian spherical quadrature methods in the guise of the Lebedev sampling grids are highly efficient for some orientational ("powder") averaging problems in solid state NMR. However, their applicability is currently restricted, as the sets of orientations are derived analytically and because they are not well adapted to simulate the broad peakshapes(More)
Conducting large-scale solid-state NMR simulations requires fast computer software potentially in combination with efficient computational resources to complete within a reasonable time frame. Such simulations may involve large spin systems, multiple-parameter fitting of experimental spectra, or multiple-pulse experiment design using parameter scan,(More)
It is well documented that disaccharides in general and trehalose (TRH) in particular strongly affect physical properties and functionality of lipid bilayers. We investigate interactions between lipid membranes formed by 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) and TRH by means of molecular dynamics (MD) computer simulations. Ten different TRH(More)
Lipid membranes composed of 1,2-di-(9Z,12Z,15Z)-octadecatrienoyl-3-O-β-D-galactosyl-sn-glycerol or monogalactosyldiacylglycerol (MGDG) and 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) were studied by means of molecular dynamics (MD) computer simulations. Three lipid compositions were considered: 0%, 20%, and 45% MGDG (by mole) denoted as MG-0, MG-20,(More)
The three-dimensional structure of a cyclic enterobacterial common antigen (ECA) having four trisaccharide repeating units has been investigated by NMR spectroscopy and molecular dynamics simulations. Three different NMR parameters were determined: (a) (1)H,(1)H cross-relaxation rates from NOE experiments were used for determination of proton-proton(More)
In this proof of principle the use of local alignment tensors for the determination of relative configurations in moderately flexible molecules is demonstrated. These tensors are derived from residual dipolar couplings. Two methods for the analysis of partly linearly dependent RDCs in a rigid molecular fragment are also presented.
We introduce a novel interpolation strategy, based on nonequispaced fast transforms involving spherical harmonics or Wigner functions, for efficient calculations of powder spectra in (nuclear) magnetic resonance spectroscopy. The fast Wigner transform (FWT) interpolation operates by minimizing the time-consuming calculation stages, by sampling over a small(More)
Melt-derived bioactive phosphosilicate glasses are widely utilized as bone-grafting materials for various surgical applications. However, the insight into their structural features over a medium-range scale up to ∼ 1 nm remains limited. We present a comprehensive assessment of the spatial distribution of phosphate groups across the structures of 11(More)
A new approach is proposed for analysis of NMR parameters in general, and residual dipolar couplings in particular. The method, which enables construction of the conformational distribution function, is applied to a disaccharide dissolved in a dilute liquid crystal. Our approach rests on two models that have been frequently used for interpretations of(More)