Chapter 5: Prediction of Weak Alignment from Molecule Structure Check Access

Residual dipolar couplings arise from the preferential orientation of a molecule in the anisotropic environment of an alignment medium. The characteristics and degree of alignment, transmitted from the alignment medium to the solute molecule, depend on the molecular properties of both the solute molecule and the alignment medium. Computational tools are today available that accurately simulate the weak alignment of molecules in different alignment media. Particularly powerful are the methods named Prediction of Alignment from Structure (PALES) and P3D which represent the solute molecule or both the solute molecule and the alignment medium in atomic detail. Prediction of weak alignment from molecule structure can improve the analysis of the configuration, conformation and dynamics of proteins, nucleic acids, oligosaccharides, natural products and small molecules.