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How to describe the solution conformations of macrocycles by NMR
Abstract: It is challenging to predict, but even to accurately determine the 3D-structure of flexible macrocycles in solution. The most accurate and detailed description of their structure and dynamics may be obtained by solution NMR data. Neither the way of data acquisition, nor the computational treatment of the acquired spectroscopic data is trivial. In this talk the use of NMR parameters, such as NOEs, scalar and residual dipolar couplings, chemical shifts, and amide temperature coefficients will be reviewed highlighting their scope. The most common pitfalls including the single conformer hypothesis, ensemble calculations using too few experimental parameters and the fitting of insufficient theoretical models to the experimental data will be reviewed. Various examples for the knowledge attainable upon the strategic use of a combined set of NMR data for the understanding of membrane permeability, characterisation of non-covalent interactions, and for determination of relative configuration will be given. |
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