NMR calculations with Materials Studio protocols

Andrew Tatton spent four months working with Les Hughes and Helen Blade at AstraZeneca as part of a CCP-NC project to widen participation in the field of NMR crystallography. One of the results of this collaboration are detailed protocols on how to set up and carry out NMR calculations with Materials Studio for molecular crystals and isolated molecules. These documents encourage best practices and following the guidelines set out here should lead to reliable and reproducible results.

Date: April 19th at 12:16pm