Affiliation:
1. Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland, USA
Abstract
This chapter describes the residual dipolar coupling (RDC) functionality of the Xplor-NIH software package, used to both analyse pre-existing biomolecular structures and drive the structure determination process itself. The effects of dynamics on the RDC data are considered, notably, in terms of multi-conformation structure ensembles. Examples are provided, including fragments of Python scripts and shell commands for use on Linux and macOS X platforms.
Publisher
Royal Society of Chemistry