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NMR analysis of molecular flexibility in solution

One of these methods is NAMFIS (NMR Analysis of Molecular Flexibility in Solution) [62], which considers all candidate conformations that are theoretically accessible to the molecule and optimizes their mole fractions until their computed variables match the experimental NMR data (usually NOEs and J couplings, in the future potentially also residual dipolar couplings). NAMFIS has been used to analyze the solution structures of several tubulin-binding drugs, such as PTX [63], epothilones [26], discodermolide [60] or laulimalide [64],... [Pg.104]

Vitamin C (ascorbic acid) (108) is a substance of paramount importance. The structural features obtained with the MNDO method are in qualitative agreement with the x-ray data <92JST(256)271>. More specifically, the 5-membered ring is almost planar and the side chain is very flexible, possessing three local minima with low intermediate barriers. The molecule adopts one of these minima in the crystal. Conformational analysis of (108) has also been carried out in aqueous solution employing H and C NMR spectra and molecular mechanics (MM2) <86JST(142)387>. [Pg.283]

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Analysis of solutions

Molecular analysis

Molecular flexibility

Molecular flexible

Molecular in solution

Molecular solution

NMR analyses

Solution NMR

Solutions analysis

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