Tjandra N, Marquardt J, Clore G M
Laboratory of Biophysical Chemistry, Building 3, National Heart, Lung, and Blood Institute, Bethesda, Maryland 20892-0320, USA.
J Magn Reson. 2000 Feb;142(2):393-6. doi: 10.1006/jmre.1999.1985.
The computational tools necessary for making use of (1)H-(1)H dipolar couplings in macromolecular structure refinement are presented. Potentials are described for direct refinement against (1)H-(1)H dipolar couplings of known sign as well as of unknown sign. In addition, a multiple potential is developed for prochiral protons whose stereospecific assignments are unknown. The utility of direct (1)H-(1)H dipolar coupling refinement is illustrated using the small protein ubiquitin. It is shown that direct (1)H-(1)H dipolar coupling refinement leads to improvements in the precision, accuracy, and quality of the resulting structures.
介绍了在大分子结构精修中利用（1）H-（1）H偶极耦合所需的计算工具。描述了针对已知符号和未知符号的（1）H-（1）H偶极耦合进行直接精修的势能。此外，还为立体特异性归属未知的前手性质子开发了多重势能。使用小蛋白质泛素来展示直接（1）H-（1）H偶极耦合精修的实用性。结果表明，直接（1）H-（1）H偶极耦合精修可提高所得结构的精度、准确性和质量。
