COMPUTATIONAL STRATEGIES PERTINENT TO NMR SOLUTION STRUCTURE DETERMINATION

Experimental NMR data provide the basis for determining the three-dimensional structures of biopolymers in solution. Most work has been conducted on protein structure determination, but there have also been efforts to obtain meaningful nucleic acid and carbohydrate structures. Analysis of the targe quantity of data obtained by NMR techniques requires much more time and effort than acquisition of the data. Advances in automating resonance assignment procedures and in enhancing the quality and quantity of structural restraints available from the experimental data continue to be made. There are further improvements in computational methods used to search conformational space to yield art possible structures consistent with the experimental restraints and to optimize resulting structures. Recently there has also been more consideration of the accuracy and precision of the structures obtained.