Alternative title: Small changes in protein structure improves quantum mechanics-based chemical shift prediction
Can QM-based chemical shift prediction be made as accurate as empirical methods by making small changes to the protein structure?
If these changes are small enough, it may not make sense to talk if an improvement
Real question (not addressed here) if protein structure determination is more accurate with ProCS15. E.g. does one get better structures starting from 4-6 Å structures?
Comparison to CHARMM only refinement?