Abstract
An automated fragmentation quantum mechanics/molecular mechanics approach (AFNMR) has shown promising results in chemical shift calculations for biomolecules. Sample results for ubiquitin, and an RNA hairpin and helix are presented, and used to recent directions in quantum calculations. Trends in chemical shift are stable with regards to change in density functional or basis sets, and the use of the small “pcSseg-0” basis, which was optimized for chemical shift prediction [1], opens the way to more extensive conformational averaging, which can often be necessary, even for fairly well-defined structures.
•Quantum calculations of NMR chemical shifts are feasible for biomolecules by breaking the system into smaller fragments. This brief review shows results for one such approach.•Useful results can be obtained from fairly small basis sets, which opens the door to more extensive exploration of conformational space.•Examples for RNA fragements and for ubiquitin illustrate current capabilities and limitations.