Distance geometry theory

Distance geometry methods (see Distance Geometry Theory, Algorithms, and Chemical Applications) and MD have been used to study the conformational energy surface for fi-CDx in vacuum at 298 K. Both indicate a very high mobility for the primary hydroxyl groups and a predictably greater entropy for the gas phase than for the crystal. 

DISTANCE GEOMETRY THEORY, ALGORITHMS, AND CHEMICAL APPLICATIONS 723... 

Distance Geometry Theory, Algorithms, and Chemical Applications... 

Conformational Sampling Conformational Search Proteins Distance Geometry Theory, Algorithms, and Chemical Applications Macromolecular Structures Determined using NMR Data NMR Refinement Simulated Anneeding. 

Around 1985 the first three-dimensional structures of macromolecules determined by NMR and distance geometry were presented (see Distance Geometry Theory, Algorithms, and Chemical Applications). In the meantime, NMR instruments have been greatly improved, new and more sophisticated NMR experiments have been introduced, and various numerical algorithms have been designed for the calculation of structures based on NMR data. Nonetheless, the entire field of NMR. structure determination. 

Experimental methods are available for determining protein structures. X-ray crystallographic analysis provided the first protein structures and remains the most precise method for structure determination. NMR can provide information as to the distances between pairs of atoms in the protein in solution (see Distance Geometry Theory, Algorithms, and Chemical Applications). The information provides restraints on the possible structure of the protein and can be used to obtain refined three-dimensional protein structures. 

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