A method to derive structural information on molecules from residual dipolar coupling NMR data

A method for structure refinement of molecules based on residual dipolar coupling (RDC) data is proposed. It calculates RDC values using rotational and molecule-internal configurational sampling instead of the common refinement procedure that is based on the approximation of the nonuniform rotationa...

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Hlavní autoři: van Gunsteren, WF, Pechlaner, M, Smith, LJ, Stankiewicz, B, Hansen, N
Médium: Journal article
Jazyk:English
Vydáno: American Chemical Society 2022