Conformational equilibria and dynamics of molecules in solution are commonly interrogated by molecular dynamics (MD) simulations, since current experimental methods are incapable of providing the continuous populational models that MD yields. However, quantitative treatments of the competing intra- and intermolecular non-covalent forces that influence the solution behaviors of molecules remain difficult to obtain, especially for saccharides, leading to uncertainties in the reliability of MD force-fields and the models they provide. <i>MA'AT</i> analysis is a new experimental tool capable of testing the conformational predictions of MD in a rigorous and unbiased manner. <i>MA'AT</i> analysis can be used to investigate diverse conformational elements in saccharides, oligopeptides, oligonucleotides, and other biomolecules for which multiple, redundant NMR scalar couplings are available and can be measured and parameterized. The method treats single states and multi-state equilibria, and yields continuous populational models superimposable on those obtained by MD, thereby allowing direct comparisons of experimental and computed models.

Conformational equilibria and dynamics of saccharides using circular statistics

2019 Fall National Meeting

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