Raiker Witter

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A new method for refinement of 3D molecular structures by geometry optimization is presented. Prerequisites are a force field and a very fast procedure for the calculation of chemical shifts in every step of optimization. To the energy, provided by the force field (COSMOS force field), a pseudoenergy, depending on the difference between experimental and(More)
Conformationally rigid trifluoromethyl-substituted α–amino acid designed for peptide structure analysis by solid-state 19 13 C chemical shift constrained crystal structure refinement of cellulose I α and its verification by NMR anisotropy experiments, Macromolecules 39, 6125 (2006) protocol for synthesis of cyclic gramicidin S: starting amino acid is key to(More)
Orientational constraints obtained from solid state NMR experiments on anisotropic samples are used here in molecular dynamics (MD) simulations for determining the structure and dynamics of several different membrane-bound molecules. The new MD technique is based on the inclusion of orientation dependent pseudo-forces in the COSMOS-NMR force field. These(More)
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